REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2h7o_1_A DATA FIRST_RESID 439 DATA SEQUENCE RITPKKLREL SDLLRTHLSS AATKQLDMGG VLSDLDTMLV ALDKAEREXX DATA SEQUENCE VDKDQLKSFN SLILKTYRVI EDYVKGXXXX XXXXXXXXXX XXXXNFMLSI DATA SEQUENCE VEPSLQRIQK HLDQTHSFSD IGSLVRAHKH LETLLEVLVT LSQXXXPVSS DATA SEQUENCE ETYGFLNRLA EAKITLSQQL NTLQQQQESA KAQLSILINR SGSWADVARQ DATA SEQUENCE SLQRFDSTRP VVKFGTEQYT AIHRQMMAAH AAITLQEVSE FTDDMRNFTV DATA SEQUENCE DSIPLLIQLG RSSLMDEHLV EQREKLRELT TIAERLNRLE REW VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 439 R HA 0.000 nan 4.340 nan 0.000 0.208 439 R C 0.000 176.291 176.300 -0.015 0.000 0.893 439 R CA 0.000 56.096 56.100 -0.008 0.000 0.921 439 R CB 0.000 30.296 30.300 -0.007 0.000 0.687 440 I N 3.096 123.654 120.570 -0.019 0.000 2.533 440 I HA 0.082 4.251 4.170 -0.002 0.000 0.284 440 I C 1.207 177.299 176.117 -0.042 0.000 1.109 440 I CA 0.364 61.643 61.300 -0.035 0.000 1.412 440 I CB 0.516 38.491 38.000 -0.042 0.000 1.396 440 I HN 0.666 nan 8.210 nan 0.000 0.543 441 T N 4.073 118.596 114.554 -0.051 0.000 2.927 441 T HA 0.386 4.735 4.350 -0.002 0.000 0.281 441 T C -1.796 172.863 174.700 -0.068 0.000 0.998 441 T CA -1.791 60.280 62.100 -0.048 0.000 1.019 441 T CB 1.658 70.502 68.868 -0.040 0.000 1.061 441 T HN 0.269 nan 8.240 nan 0.000 0.518 442 P HA -0.115 nan 4.420 nan 0.000 0.216 442 P C 1.550 178.806 177.300 -0.073 0.000 1.153 442 P CA 1.149 64.210 63.100 -0.065 0.000 0.858 442 P CB 0.078 31.753 31.700 -0.042 0.000 0.789 443 K N 0.316 120.682 120.400 -0.057 0.000 2.044 443 K HA -0.237 4.082 4.320 -0.002 0.000 0.210 443 K C 2.190 178.747 176.600 -0.071 0.000 1.049 443 K CA 1.911 58.165 56.287 -0.054 0.000 0.927 443 K CB -0.288 32.189 32.500 -0.039 0.000 0.713 443 K HN -0.076 nan 8.250 nan 0.000 0.443 444 K N 0.245 120.596 120.400 -0.081 0.000 2.097 444 K HA -0.129 4.190 4.320 -0.002 0.000 0.205 444 K C 2.142 178.648 176.600 -0.158 0.000 1.050 444 K CA 0.879 57.110 56.287 -0.093 0.000 0.938 444 K CB -0.073 32.380 32.500 -0.079 0.000 0.718 444 K HN 0.093 nan 8.250 nan 0.000 0.442 445 L N 1.323 122.419 121.223 -0.212 0.000 2.046 445 L HA -0.137 4.202 4.340 -0.002 0.000 0.208 445 L C 2.392 179.080 176.870 -0.304 0.000 1.077 445 L CA 1.635 56.245 54.840 -0.385 0.000 0.747 445 L CB -0.501 41.351 42.059 -0.345 0.000 0.896 445 L HN 0.108 nan 8.230 nan 0.000 0.432 446 R N 0.159 120.562 120.500 -0.162 0.000 2.073 446 R HA -0.180 4.159 4.340 -0.002 0.000 0.234 446 R C 2.082 178.343 176.300 -0.065 0.000 1.134 446 R CA 2.005 58.051 56.100 -0.089 0.000 0.952 446 R CB -0.483 29.781 30.300 -0.059 0.000 0.850 446 R HN 0.525 nan 8.270 nan 0.000 0.433 447 E N 0.076 120.235 120.200 -0.069 0.000 2.085 447 E HA -0.182 4.167 4.350 -0.002 0.000 0.194 447 E C 2.010 178.595 176.600 -0.024 0.000 0.994 447 E CA 1.680 58.055 56.400 -0.043 0.000 0.801 447 E CB -0.221 29.454 29.700 -0.041 0.000 0.743 447 E HN 0.325 nan 8.360 nan 0.000 0.453 448 L N 0.637 121.832 121.223 -0.046 0.000 2.083 448 L HA -0.169 4.169 4.340 -0.002 0.000 0.209 448 L C 2.466 179.431 176.870 0.158 0.000 1.083 448 L CA 0.874 55.738 54.840 0.041 0.000 0.752 448 L CB -0.302 41.754 42.059 -0.006 0.000 0.899 448 L HN 0.048 nan 8.230 nan 0.000 0.433 449 S N -0.527 115.240 115.700 0.112 0.000 2.402 449 S HA -0.152 4.317 4.470 -0.002 0.000 0.229 449 S C 1.507 176.163 174.600 0.094 0.000 1.021 449 S CA 1.063 59.378 58.200 0.193 0.000 0.974 449 S CB -0.246 63.042 63.200 0.147 0.000 0.800 449 S HN 0.425 nan 8.310 nan 0.000 0.484 450 D N 1.693 122.115 120.400 0.037 0.000 2.144 450 D HA -0.028 4.610 4.640 -0.002 0.000 0.199 450 D C 1.872 178.160 176.300 -0.019 0.000 0.984 450 D CA 0.721 54.723 54.000 0.003 0.000 0.834 450 D CB -0.331 40.460 40.800 -0.015 0.000 0.955 450 D HN 0.308 nan 8.370 nan 0.000 0.465 451 L N 0.300 121.519 121.223 -0.007 0.000 2.017 451 L HA -0.149 4.190 4.340 -0.002 0.000 0.208 451 L C 2.601 179.444 176.870 -0.045 0.000 1.073 451 L CA 0.694 55.500 54.840 -0.057 0.000 0.745 451 L CB -0.377 41.697 42.059 0.024 0.000 0.894 451 L HN 0.051 nan 8.230 nan 0.000 0.432 452 L N -0.658 120.615 121.223 0.083 0.000 2.012 452 L HA -0.245 4.094 4.340 -0.002 0.000 0.210 452 L C 2.843 179.740 176.870 0.044 0.000 1.073 452 L CA 1.438 56.340 54.840 0.102 0.000 0.748 452 L CB -0.605 41.504 42.059 0.084 0.000 0.891 452 L HN 0.240 nan 8.230 nan 0.000 0.431 453 R N -0.711 119.800 120.500 0.018 0.000 2.105 453 R HA -0.133 4.206 4.340 -0.002 0.000 0.239 453 R C 2.279 178.558 176.300 -0.034 0.000 1.135 453 R CA 1.791 57.892 56.100 0.002 0.000 0.967 453 R CB -0.590 29.714 30.300 0.007 0.000 0.861 453 R HN 0.370 nan 8.270 nan 0.000 0.442 454 T N 0.073 114.568 114.554 -0.098 0.000 2.708 454 T HA -0.130 4.218 4.350 -0.002 0.000 0.266 454 T C 1.538 176.139 174.700 -0.164 0.000 1.037 454 T CA 1.177 63.182 62.100 -0.160 0.000 1.146 454 T CB -0.240 68.475 68.868 -0.255 0.000 0.865 454 T HN 0.346 nan 8.240 nan 0.000 0.435 455 H N 0.998 120.046 119.070 -0.037 0.000 2.353 455 H HA 0.087 4.642 4.556 -0.003 0.000 0.300 455 H C 2.417 177.705 175.328 -0.068 0.000 1.090 455 H CA 0.930 56.938 56.048 -0.067 0.000 1.327 455 H CB -0.655 29.055 29.762 -0.087 0.000 1.383 455 H HN 0.295 nan 8.280 nan 0.000 0.508 456 L N 0.781 122.044 121.223 0.066 0.000 2.042 456 L HA -0.217 4.121 4.340 -0.002 0.000 0.210 456 L C 2.801 179.688 176.870 0.028 0.000 1.076 456 L CA 1.739 56.599 54.840 0.034 0.000 0.749 456 L CB -0.559 41.516 42.059 0.027 0.000 0.893 456 L HN 0.332 nan 8.230 nan 0.000 0.432 457 S N -1.684 114.024 115.700 0.013 0.000 2.368 457 S HA -0.163 4.305 4.470 -0.002 0.000 0.224 457 S C 2.131 176.744 174.600 0.023 0.000 1.029 457 S CA 1.228 59.436 58.200 0.014 0.000 0.988 457 S CB -0.385 62.816 63.200 0.001 0.000 0.838 457 S HN 0.274 nan 8.310 nan 0.000 0.462 458 S N 2.215 117.924 115.700 0.014 0.000 2.380 458 S HA -0.094 4.375 4.470 -0.002 0.000 0.229 458 S C 2.276 176.907 174.600 0.052 0.000 1.043 458 S CA 1.380 59.595 58.200 0.025 0.000 1.038 458 S CB -0.925 62.284 63.200 0.015 0.000 0.872 458 S HN 0.820 nan 8.310 nan 0.000 0.456 459 A N 1.108 123.950 122.820 0.037 0.000 1.898 459 A HA 0.139 4.457 4.320 -0.002 0.000 0.216 459 A C 2.338 180.048 177.584 0.210 0.000 1.181 459 A CA 1.699 53.808 52.037 0.120 0.000 0.620 459 A CB -1.051 17.979 19.000 0.051 0.000 0.819 459 A HN 0.551 nan 8.150 nan 0.000 0.442 460 A N -0.323 122.565 122.820 0.113 0.000 2.024 460 A HA -0.078 4.241 4.320 -0.002 0.000 0.220 460 A C 2.148 179.780 177.584 0.079 0.000 1.164 460 A CA 2.207 54.296 52.037 0.087 0.000 0.643 460 A CB -1.092 17.941 19.000 0.054 0.000 0.806 460 A HN 0.849 nan 8.150 nan 0.000 0.451 461 T N -4.552 110.051 114.554 0.082 0.000 3.206 461 T HA 0.342 4.691 4.350 -0.002 0.000 0.253 461 T C 0.392 175.148 174.700 0.094 0.000 1.042 461 T CA 0.315 62.456 62.100 0.068 0.000 0.931 461 T CB -0.222 68.674 68.868 0.047 0.000 1.029 461 T HN 0.299 nan 8.240 nan 0.000 0.564 462 K N 0.923 121.419 120.400 0.160 0.000 3.069 462 K HA -0.180 4.139 4.320 -0.002 0.000 0.267 462 K C 0.439 177.185 176.600 0.243 0.000 1.082 462 K CA 0.935 57.352 56.287 0.217 0.000 0.782 462 K CB -1.965 30.569 32.500 0.057 0.000 1.230 462 K HN 0.650 nan 8.250 nan 0.000 0.488 463 Q N -0.240 119.677 119.800 0.195 0.000 2.141 463 Q HA 0.165 4.504 4.340 -0.002 0.000 0.248 463 Q C -0.410 175.618 176.000 0.046 0.000 0.834 463 Q CA -0.726 55.145 55.803 0.114 0.000 1.096 463 Q CB 0.536 29.313 28.738 0.065 0.000 1.189 463 Q HN 0.195 nan 8.270 nan 0.000 0.471 464 L N 2.513 123.704 121.223 -0.054 0.000 2.559 464 L HA 0.017 4.356 4.340 -0.002 0.000 0.274 464 L C -0.072 176.702 176.870 -0.159 0.000 1.205 464 L CA 0.730 55.395 54.840 -0.291 0.000 0.907 464 L CB 0.430 41.864 42.059 -1.043 0.000 1.153 464 L HN 0.023 nan 8.230 nan 0.000 0.490 465 D N 4.782 125.145 120.400 -0.061 0.000 2.422 465 D HA 0.021 4.659 4.640 -0.002 0.000 0.227 465 D C 0.921 177.168 176.300 -0.088 0.000 1.190 465 D CA -0.268 53.718 54.000 -0.023 0.000 0.905 465 D CB 0.775 41.611 40.800 0.059 0.000 1.034 465 D HN 0.661 nan 8.370 nan 0.000 0.507 466 M N 3.456 123.006 119.600 -0.084 0.000 2.086 466 M HA 0.039 4.518 4.480 -0.002 0.000 0.261 466 M C 1.862 178.192 176.300 0.050 0.000 1.067 466 M CA 1.920 57.179 55.300 -0.068 0.000 1.116 466 M CB -0.645 31.917 32.600 -0.063 0.000 1.348 466 M HN 0.389 nan 8.290 nan 0.000 0.407 467 G N -1.230 107.656 108.800 0.144 0.000 2.422 467 G HA2 -0.112 3.846 3.960 -0.002 0.000 0.218 467 G HA3 -0.112 3.846 3.960 -0.002 0.000 0.218 467 G C 1.507 176.414 174.900 0.011 0.000 1.146 467 G CA 0.761 45.953 45.100 0.154 0.000 0.769 467 G HN 0.638 nan 8.290 nan 0.000 0.547 468 G N 0.137 108.931 108.800 -0.011 0.000 2.421 468 G HA2 -0.167 3.792 3.960 -0.002 0.000 0.216 468 G HA3 -0.167 3.792 3.960 -0.002 0.000 0.216 468 G C 1.778 176.542 174.900 -0.227 0.000 1.171 468 G CA 1.158 46.245 45.100 -0.022 0.000 0.775 468 G HN 0.377 nan 8.290 nan 0.000 0.543 469 V N 0.564 120.145 119.914 -0.555 0.000 2.427 469 V HA 0.000 4.119 4.120 -0.002 0.000 0.248 469 V C 2.832 178.726 176.094 -0.333 0.000 1.051 469 V CA 1.496 63.285 62.300 -0.851 0.000 1.048 469 V CB -0.188 31.117 31.823 -0.862 0.000 0.666 469 V HN 0.399 nan 8.190 nan 0.000 0.456 470 L N -0.370 120.754 121.223 -0.166 0.000 2.072 470 L HA -0.089 4.250 4.340 -0.002 0.000 0.205 470 L C 2.746 179.624 176.870 0.013 0.000 1.079 470 L CA 1.796 56.617 54.840 -0.033 0.000 0.752 470 L CB -0.717 41.343 42.059 0.001 0.000 0.906 470 L HN 0.387 nan 8.230 nan 0.000 0.436 471 S N -0.302 115.378 115.700 -0.033 0.000 2.383 471 S HA -0.191 4.278 4.470 -0.002 0.000 0.227 471 S C 1.615 176.210 174.600 -0.008 0.000 1.026 471 S CA 1.520 59.708 58.200 -0.021 0.000 0.981 471 S CB -0.168 63.016 63.200 -0.027 0.000 0.818 471 S HN 0.376 nan 8.310 nan 0.000 0.472 472 D N 1.237 121.634 120.400 -0.005 0.000 2.117 472 D HA -0.012 4.627 4.640 -0.002 0.000 0.198 472 D C 1.968 178.273 176.300 0.009 0.000 0.982 472 D CA 0.805 54.825 54.000 0.034 0.000 0.828 472 D CB -0.446 40.426 40.800 0.121 0.000 0.967 472 D HN 0.362 nan 8.370 nan 0.000 0.464 473 L N 0.469 121.669 121.223 -0.040 0.000 2.042 473 L HA -0.214 4.125 4.340 -0.002 0.000 0.210 473 L C 2.117 178.939 176.870 -0.080 0.000 1.076 473 L CA 1.288 56.087 54.840 -0.067 0.000 0.749 473 L CB -0.296 41.695 42.059 -0.114 0.000 0.893 473 L HN -0.016 nan 8.230 nan 0.000 0.432 474 D N -0.795 119.541 120.400 -0.107 0.000 2.104 474 D HA -0.199 4.440 4.640 -0.002 0.000 0.194 474 D C 2.006 178.255 176.300 -0.085 0.000 0.994 474 D CA 1.780 55.653 54.000 -0.211 0.000 0.830 474 D CB 0.137 40.850 40.800 -0.144 0.000 0.959 474 D HN 0.137 nan 8.370 nan 0.000 0.452 475 T N -0.228 114.312 114.554 -0.025 0.000 2.699 475 T HA -0.197 4.152 4.350 -0.002 0.000 0.268 475 T C 1.975 176.708 174.700 0.055 0.000 1.036 475 T CA 1.359 63.468 62.100 0.015 0.000 1.147 475 T CB -0.245 68.640 68.868 0.029 0.000 0.862 475 T HN 0.229 nan 8.240 nan 0.000 0.446 476 M N 0.293 119.943 119.600 0.084 0.000 2.229 476 M HA 0.043 4.521 4.480 -0.002 0.000 0.264 476 M C 2.126 178.512 176.300 0.143 0.000 1.063 476 M CA 1.262 56.676 55.300 0.190 0.000 1.114 476 M CB -0.497 32.233 32.600 0.217 0.000 1.387 476 M HN 0.191 nan 8.290 nan 0.000 0.420 477 L N -0.722 120.527 121.223 0.043 0.000 2.046 477 L HA -0.186 4.152 4.340 -0.002 0.000 0.208 477 L C 2.410 179.318 176.870 0.062 0.000 1.077 477 L CA 0.959 55.822 54.840 0.037 0.000 0.747 477 L CB -0.811 41.230 42.059 -0.031 0.000 0.896 477 L HN 0.157 nan 8.230 nan 0.000 0.432 478 V N 0.133 120.076 119.914 0.049 0.000 2.307 478 V HA -0.263 3.856 4.120 -0.002 0.000 0.245 478 V C 2.789 178.921 176.094 0.063 0.000 1.045 478 V CA 1.771 64.104 62.300 0.055 0.000 1.024 478 V CB -0.893 30.951 31.823 0.036 0.000 0.651 478 V HN 0.465 nan 8.190 nan 0.000 0.449 479 A N -0.130 122.736 122.820 0.076 0.000 1.883 479 A HA -0.210 4.109 4.320 -0.002 0.000 0.217 479 A C 2.172 179.814 177.584 0.097 0.000 1.186 479 A CA 2.171 54.253 52.037 0.074 0.000 0.624 479 A CB -0.625 18.420 19.000 0.075 0.000 0.822 479 A HN 0.434 nan 8.150 nan 0.000 0.444 480 L N 0.377 121.702 121.223 0.170 0.000 2.093 480 L HA -0.126 4.212 4.340 -0.002 0.000 0.208 480 L C 1.932 178.864 176.870 0.102 0.000 1.085 480 L CA 2.676 57.629 54.840 0.187 0.000 0.755 480 L CB -0.811 41.402 42.059 0.257 0.000 0.904 480 L HN 0.553 nan 8.230 nan 0.000 0.435 481 D N -0.922 119.524 120.400 0.077 0.000 2.133 481 D HA -0.235 4.403 4.640 -0.002 0.000 0.195 481 D C 2.012 178.334 176.300 0.038 0.000 0.997 481 D CA 1.583 55.610 54.000 0.045 0.000 0.840 481 D CB 0.123 40.943 40.800 0.034 0.000 0.947 481 D HN 0.274 nan 8.370 nan 0.000 0.452 482 K N 0.302 120.727 120.400 0.041 0.000 1.984 482 K HA -0.080 4.238 4.320 -0.002 0.000 0.209 482 K C 2.355 178.971 176.600 0.026 0.000 1.046 482 K CA 1.062 57.367 56.287 0.029 0.000 0.934 482 K CB -0.686 31.829 32.500 0.025 0.000 0.717 482 K HN 0.203 nan 8.250 nan 0.000 0.438 483 A N 2.196 125.034 122.820 0.030 0.000 1.915 483 A HA -0.278 4.041 4.320 -0.002 0.000 0.220 483 A C 2.089 179.691 177.584 0.030 0.000 1.198 483 A CA 2.153 54.204 52.037 0.023 0.000 0.647 483 A CB -0.731 18.284 19.000 0.025 0.000 0.825 483 A HN 0.444 nan 8.150 nan 0.000 0.456 484 E N -0.895 119.332 120.200 0.044 0.000 2.118 484 E HA -0.214 4.135 4.350 -0.002 0.000 0.195 484 E C 2.249 178.866 176.600 0.029 0.000 0.992 484 E CA 1.268 57.692 56.400 0.040 0.000 0.804 484 E CB -0.174 29.553 29.700 0.044 0.000 0.741 484 E HN 0.587 nan 8.360 nan 0.000 0.458 485 R N 0.638 121.152 120.500 0.025 0.000 2.193 485 R HA -0.021 4.318 4.340 -0.002 0.000 0.213 485 R C 1.073 177.383 176.300 0.016 0.000 1.055 485 R CA 0.668 56.780 56.100 0.020 0.000 0.995 485 R CB 0.071 30.381 30.300 0.017 0.000 0.893 485 R HN 0.307 nan 8.270 nan 0.000 0.459 490 D N 2.980 123.379 120.400 -0.001 0.000 2.658 490 D HA -0.036 4.602 4.640 -0.002 0.000 0.230 490 D C 1.064 177.374 176.300 0.017 0.000 1.118 490 D CA 0.405 54.410 54.000 0.008 0.000 0.848 490 D CB 1.130 41.934 40.800 0.008 0.000 1.160 490 D HN 0.627 nan 8.370 nan 0.000 0.497 491 K N 2.709 123.122 120.400 0.021 0.000 2.152 491 K HA -0.188 4.131 4.320 -0.002 0.000 0.206 491 K C 1.292 177.913 176.600 0.036 0.000 1.048 491 K CA 1.211 57.516 56.287 0.030 0.000 0.933 491 K CB -0.063 32.453 32.500 0.027 0.000 0.721 491 K HN 0.343 nan 8.250 nan 0.000 0.447 492 D N 0.554 120.972 120.400 0.030 0.000 2.160 492 D HA -0.229 4.410 4.640 -0.002 0.000 0.189 492 D C 1.734 178.060 176.300 0.044 0.000 1.003 492 D CA 1.687 55.706 54.000 0.032 0.000 0.846 492 D CB -0.028 40.786 40.800 0.024 0.000 0.949 492 D HN 0.438 nan 8.370 nan 0.000 0.446 493 Q N -0.754 119.069 119.800 0.038 0.000 2.119 493 Q HA -0.114 4.224 4.340 -0.002 0.000 0.201 493 Q C 2.220 178.272 176.000 0.087 0.000 0.972 493 Q CA 0.402 56.233 55.803 0.046 0.000 0.847 493 Q CB 0.045 28.790 28.738 0.011 0.000 0.903 493 Q HN 0.218 nan 8.270 nan 0.000 0.433 494 L N 1.057 122.328 121.223 0.080 0.000 2.046 494 L HA -0.170 4.169 4.340 -0.002 0.000 0.208 494 L C 1.976 178.934 176.870 0.145 0.000 1.077 494 L CA 1.800 56.716 54.840 0.127 0.000 0.747 494 L CB -0.532 41.579 42.059 0.087 0.000 0.896 494 L HN 0.062 nan 8.230 nan 0.000 0.432 495 K N -1.222 119.235 120.400 0.095 0.000 2.097 495 K HA -0.105 4.214 4.320 -0.002 0.000 0.206 495 K C 2.116 178.767 176.600 0.086 0.000 1.049 495 K CA 1.490 57.823 56.287 0.077 0.000 0.933 495 K CB -0.086 32.446 32.500 0.053 0.000 0.717 495 K HN 0.189 nan 8.250 nan 0.000 0.442 496 S N 0.174 115.936 115.700 0.104 0.000 2.423 496 S HA -0.099 4.369 4.470 -0.002 0.000 0.231 496 S C 1.466 176.151 174.600 0.143 0.000 1.014 496 S CA 0.803 59.065 58.200 0.103 0.000 0.965 496 S CB -0.199 63.058 63.200 0.096 0.000 0.785 496 S HN 0.275 nan 8.310 nan 0.000 0.495 497 F N 2.864 122.828 119.950 0.023 0.000 2.219 497 F HA 0.116 4.642 4.527 -0.001 0.000 0.294 497 F C 1.929 177.750 175.800 0.036 0.000 1.086 497 F CA 0.797 58.812 58.000 0.025 0.000 1.330 497 F CB -0.786 38.226 39.000 0.020 0.000 1.047 497 F HN 0.090 nan 8.300 nan 0.000 0.495 498 N N -0.044 118.629 118.700 -0.046 0.000 2.061 498 N HA -0.211 4.528 4.740 -0.002 0.000 0.193 498 N C 1.820 177.285 175.510 -0.074 0.000 1.030 498 N CA 2.113 55.109 53.050 -0.090 0.000 0.856 498 N CB -0.340 38.154 38.487 0.011 0.000 1.023 498 N HN 0.230 nan 8.380 nan 0.000 0.424 499 S N -0.326 115.361 115.700 -0.022 0.000 2.402 499 S HA -0.050 4.419 4.470 -0.002 0.000 0.229 499 S C 1.679 176.269 174.600 -0.016 0.000 1.021 499 S CA 0.450 58.648 58.200 -0.003 0.000 0.974 499 S CB -0.269 62.943 63.200 0.020 0.000 0.800 499 S HN 0.319 nan 8.310 nan 0.000 0.484 500 L N 1.935 123.131 121.223 -0.044 0.000 2.056 500 L HA 0.094 4.432 4.340 -0.002 0.000 0.207 500 L C 1.851 178.661 176.870 -0.100 0.000 1.078 500 L CA 1.416 56.229 54.840 -0.046 0.000 0.749 500 L CB -0.522 41.534 42.059 -0.005 0.000 0.901 500 L HN 0.258 nan 8.230 nan 0.000 0.433 501 I N -1.023 119.425 120.570 -0.203 0.000 2.127 501 I HA -0.356 3.812 4.170 -0.002 0.000 0.241 501 I C 2.384 178.516 176.117 0.024 0.000 1.075 501 I CA 1.480 62.666 61.300 -0.190 0.000 1.334 501 I CB -0.375 37.481 38.000 -0.240 0.000 1.040 501 I HN 0.250 nan 8.210 nan 0.000 0.405 502 L N 0.483 121.755 121.223 0.082 0.000 2.042 502 L HA -0.275 4.064 4.340 -0.002 0.000 0.210 502 L C 2.615 179.549 176.870 0.106 0.000 1.076 502 L CA 1.582 56.510 54.840 0.147 0.000 0.749 502 L CB -0.693 41.410 42.059 0.073 0.000 0.893 502 L HN 0.268 nan 8.230 nan 0.000 0.432 503 K N -0.377 120.049 120.400 0.044 0.000 2.103 503 K HA -0.168 4.151 4.320 -0.002 0.000 0.207 503 K C 1.997 178.612 176.600 0.025 0.000 1.048 503 K CA 1.845 58.152 56.287 0.034 0.000 0.930 503 K CB 0.018 32.529 32.500 0.019 0.000 0.716 503 K HN 0.257 nan 8.250 nan 0.000 0.444 504 T N -0.159 114.381 114.554 -0.024 0.000 2.770 504 T HA -0.111 4.238 4.350 -0.002 0.000 0.263 504 T C 1.435 176.080 174.700 -0.092 0.000 1.039 504 T CA 1.259 63.303 62.100 -0.093 0.000 1.142 504 T CB -0.365 68.383 68.868 -0.199 0.000 0.868 504 T HN 0.226 nan 8.240 nan 0.000 0.435 505 Y N 1.243 121.536 120.300 -0.012 0.000 2.274 505 Y HA -0.051 4.498 4.550 -0.002 0.000 0.290 505 Y C 2.714 178.616 175.900 0.003 0.000 1.145 505 Y CA 0.818 58.914 58.100 -0.007 0.000 1.203 505 Y CB -0.287 38.172 38.460 -0.002 0.000 0.984 505 Y HN -0.040 nan 8.280 nan 0.000 0.533 506 R N -0.055 120.541 120.500 0.160 0.000 2.081 506 R HA -0.101 4.238 4.340 -0.002 0.000 0.235 506 R C 2.206 178.558 176.300 0.087 0.000 1.131 506 R CA 1.194 57.356 56.100 0.103 0.000 0.960 506 R CB -0.925 29.421 30.300 0.076 0.000 0.856 506 R HN 0.193 nan 8.270 nan 0.000 0.436 507 V N 0.398 120.355 119.914 0.072 0.000 2.427 507 V HA -0.185 3.934 4.120 -0.002 0.000 0.248 507 V C 2.127 178.282 176.094 0.102 0.000 1.051 507 V CA 1.640 63.989 62.300 0.081 0.000 1.048 507 V CB -0.333 31.520 31.823 0.049 0.000 0.666 507 V HN 0.289 nan 8.190 nan 0.000 0.456 508 I N -0.087 120.517 120.570 0.057 0.000 2.208 508 I HA -0.272 3.897 4.170 -0.002 0.000 0.245 508 I C 2.487 178.676 176.117 0.120 0.000 1.097 508 I CA 1.716 63.053 61.300 0.061 0.000 1.363 508 I CB -0.371 37.645 38.000 0.027 0.000 1.051 508 I HN 0.404 nan 8.210 nan 0.000 0.413 509 E N 0.739 121.004 120.200 0.108 0.000 2.051 509 E HA -0.225 4.124 4.350 -0.002 0.000 0.192 509 E C 1.697 178.345 176.600 0.081 0.000 0.991 509 E CA 1.410 57.861 56.400 0.085 0.000 0.799 509 E CB -0.121 29.621 29.700 0.071 0.000 0.748 509 E HN 0.481 nan 8.360 nan 0.000 0.449 510 D N -0.043 120.411 120.400 0.090 0.000 2.178 510 D HA -0.155 4.484 4.640 -0.002 0.000 0.202 510 D C 1.659 178.004 176.300 0.076 0.000 0.974 510 D CA 0.863 54.905 54.000 0.070 0.000 0.841 510 D CB -0.268 40.573 40.800 0.068 0.000 0.953 510 D HN 0.197 nan 8.370 nan 0.000 0.478 511 Y N 1.384 121.684 120.300 -0.000 0.000 2.200 511 Y HA -0.195 4.355 4.550 -0.001 0.000 0.290 511 Y C 2.329 178.219 175.900 -0.016 0.000 1.137 511 Y CA 1.253 59.348 58.100 -0.009 0.000 1.163 511 Y CB -0.004 38.449 38.460 -0.011 0.000 0.988 511 Y HN -0.070 nan 8.280 nan 0.000 0.518 512 V N -1.687 118.304 119.914 0.128 0.000 3.052 512 V HA -0.067 4.051 4.120 -0.002 0.000 0.254 512 V C 2.162 178.261 176.094 0.008 0.000 1.100 512 V CA 1.460 63.790 62.300 0.051 0.000 1.112 512 V CB -0.552 31.300 31.823 0.049 0.000 0.738 512 V HN 0.272 nan 8.190 nan 0.000 0.469 513 K N 1.996 122.403 120.400 0.011 0.000 1.978 513 K HA -0.021 4.298 4.320 -0.002 0.000 0.214 513 K C 1.383 177.965 176.600 -0.030 0.000 1.049 513 K CA 1.773 58.058 56.287 -0.005 0.000 0.939 513 K CB -0.904 31.597 32.500 0.003 0.000 0.721 513 K HN 0.588 nan 8.250 nan 0.000 0.441 534 F N 2.176 122.079 119.950 -0.078 0.000 2.091 534 F HA -0.028 4.498 4.527 -0.002 0.000 0.299 534 F C 2.060 177.773 175.800 -0.144 0.000 1.103 534 F CA 2.109 60.055 58.000 -0.091 0.000 1.228 534 F CB -0.217 38.737 39.000 -0.077 0.000 0.984 534 F HN 0.158 nan 8.300 nan 0.000 0.477 535 M N -0.676 118.860 119.600 -0.106 0.000 2.080 535 M HA -0.243 4.235 4.480 -0.002 0.000 0.260 535 M C 2.094 178.115 176.300 -0.464 0.000 1.068 535 M CA 1.669 56.734 55.300 -0.390 0.000 1.109 535 M CB -0.594 31.714 32.600 -0.486 0.000 1.342 535 M HN 0.225 nan 8.290 nan 0.000 0.405 536 L N -0.536 120.512 121.223 -0.293 0.000 2.072 536 L HA -0.107 4.231 4.340 -0.002 0.000 0.205 536 L C 2.623 179.387 176.870 -0.177 0.000 1.079 536 L CA 1.738 56.452 54.840 -0.211 0.000 0.752 536 L CB -0.459 41.543 42.059 -0.094 0.000 0.906 536 L HN 0.330 nan 8.230 nan 0.000 0.436 537 S N -2.373 113.222 115.700 -0.175 0.000 2.497 537 S HA 0.168 4.637 4.470 -0.002 0.000 0.218 537 S C 1.571 176.052 174.600 -0.200 0.000 1.023 537 S CA -0.042 58.072 58.200 -0.143 0.000 0.913 537 S CB 0.176 63.324 63.200 -0.087 0.000 0.800 537 S HN 0.122 nan 8.310 nan 0.000 0.505 538 I N 1.010 121.372 120.570 -0.347 0.000 3.345 538 I HA 0.204 4.373 4.170 -0.002 0.000 0.258 538 I C 2.307 178.167 176.117 -0.428 0.000 1.134 538 I CA 0.429 61.468 61.300 -0.436 0.000 1.457 538 I CB -1.224 36.309 38.000 -0.779 0.000 1.425 538 I HN 0.130 nan 8.210 nan 0.000 0.461 539 V N 1.348 120.921 119.914 -0.569 0.000 2.270 539 V HA -0.228 3.891 4.120 -0.002 0.000 0.245 539 V C 2.552 178.500 176.094 -0.242 0.000 1.043 539 V CA 2.070 64.142 62.300 -0.380 0.000 1.014 539 V CB -0.663 30.939 31.823 -0.367 0.000 0.645 539 V HN 0.431 nan 8.190 nan 0.000 0.447 540 E N 0.637 120.667 120.200 -0.283 0.000 2.070 540 E HA -0.215 4.134 4.350 -0.002 0.000 0.197 540 E C -0.186 176.360 176.600 -0.090 0.000 1.004 540 E CA 2.015 58.310 56.400 -0.175 0.000 0.805 540 E CB -0.842 28.744 29.700 -0.190 0.000 0.744 540 E HN 0.508 nan 8.360 nan 0.000 0.451 541 P HA -0.135 nan 4.420 nan 0.000 0.217 541 P C 1.518 178.788 177.300 -0.051 0.000 1.150 541 P CA 1.353 64.415 63.100 -0.063 0.000 0.832 541 P CB -0.123 31.537 31.700 -0.067 0.000 0.787 542 S N -0.738 114.934 115.700 -0.046 0.000 2.355 542 S HA -0.129 4.339 4.470 -0.002 0.000 0.222 542 S C 1.853 176.452 174.600 -0.001 0.000 1.031 542 S CA 0.861 59.058 58.200 -0.004 0.000 0.993 542 S CB -1.093 62.170 63.200 0.105 0.000 0.859 542 S HN -0.037 nan 8.310 nan 0.000 0.453 543 L N 1.916 123.136 121.223 -0.006 0.000 2.012 543 L HA -0.123 4.215 4.340 -0.002 0.000 0.210 543 L C 2.392 179.252 176.870 -0.016 0.000 1.073 543 L CA 2.046 56.887 54.840 0.002 0.000 0.748 543 L CB -1.031 41.035 42.059 0.012 0.000 0.891 543 L HN 0.393 nan 8.230 nan 0.000 0.431 544 Q N -0.934 118.855 119.800 -0.019 0.000 2.124 544 Q HA -0.240 4.099 4.340 -0.002 0.000 0.202 544 Q C 2.415 178.383 176.000 -0.054 0.000 0.977 544 Q CA 1.748 57.538 55.803 -0.021 0.000 0.850 544 Q CB -0.262 28.470 28.738 -0.011 0.000 0.901 544 Q HN 0.516 nan 8.270 nan 0.000 0.429 545 R N 0.696 121.152 120.500 -0.074 0.000 2.075 545 R HA -0.118 4.220 4.340 -0.002 0.000 0.232 545 R C 2.047 178.188 176.300 -0.264 0.000 1.126 545 R CA 1.204 57.232 56.100 -0.119 0.000 0.963 545 R CB -0.124 30.119 30.300 -0.095 0.000 0.858 545 R HN 0.230 nan 8.270 nan 0.000 0.435 546 I N 0.757 121.171 120.570 -0.259 0.000 2.439 546 I HA -0.224 3.945 4.170 -0.002 0.000 0.251 546 I C 2.333 178.282 176.117 -0.280 0.000 1.139 546 I CA 1.044 62.090 61.300 -0.422 0.000 1.438 546 I CB -0.179 37.736 38.000 -0.142 0.000 1.085 546 I HN 0.289 nan 8.210 nan 0.000 0.427 547 Q N 0.870 120.600 119.800 -0.117 0.000 2.197 547 Q HA -0.248 4.091 4.340 -0.002 0.000 0.207 547 Q C 2.028 178.016 176.000 -0.019 0.000 0.984 547 Q CA 1.407 57.190 55.803 -0.033 0.000 0.869 547 Q CB -0.105 28.630 28.738 -0.006 0.000 0.906 547 Q HN 0.499 nan 8.270 nan 0.000 0.426 548 K N -0.374 119.987 120.400 -0.066 0.000 2.209 548 K HA -0.159 4.160 4.320 -0.002 0.000 0.204 548 K C 1.592 178.259 176.600 0.112 0.000 1.048 548 K CA 1.146 57.434 56.287 0.001 0.000 0.940 548 K CB -0.166 32.329 32.500 -0.007 0.000 0.729 548 K HN 0.496 nan 8.250 nan 0.000 0.451 549 H N 0.456 119.579 119.070 0.089 0.000 2.457 549 H HA -0.018 4.536 4.556 -0.003 0.000 0.294 549 H C 1.729 177.192 175.328 0.224 0.000 1.064 549 H CA 0.467 56.609 56.048 0.157 0.000 1.330 549 H CB 0.020 29.856 29.762 0.123 0.000 1.395 549 H HN 0.071 nan 8.280 nan 0.000 0.541 550 L N 0.434 121.807 121.223 0.249 0.000 2.554 550 L HA -0.055 4.284 4.340 -0.002 0.000 0.226 550 L C 0.691 177.616 176.870 0.092 0.000 1.137 550 L CA 0.461 55.409 54.840 0.180 0.000 0.863 550 L CB 0.126 42.259 42.059 0.124 0.000 0.985 550 L HN 0.306 nan 8.230 nan 0.000 0.451 551 D N -1.353 119.090 120.400 0.071 0.000 2.433 551 D HA 0.079 4.717 4.640 -0.002 0.000 0.211 551 D C 0.551 176.835 176.300 -0.026 0.000 1.114 551 D CA 0.172 54.181 54.000 0.016 0.000 0.837 551 D CB 0.702 41.516 40.800 0.023 0.000 0.984 551 D HN 0.194 nan 8.370 nan 0.000 0.505 552 Q N 0.731 120.506 119.800 -0.042 0.000 2.222 552 Q HA 0.285 4.623 4.340 -0.002 0.000 0.252 552 Q C 0.005 175.796 176.000 -0.349 0.000 0.926 552 Q CA -0.129 55.617 55.803 -0.094 0.000 0.899 552 Q CB 1.537 30.306 28.738 0.051 0.000 1.250 552 Q HN -0.104 nan 8.270 nan 0.000 0.441 553 T N 3.121 117.540 114.554 -0.225 0.000 2.834 553 T HA 0.168 4.517 4.350 -0.002 0.000 0.298 553 T C -0.143 174.439 174.700 -0.197 0.000 0.966 553 T CA 0.081 62.039 62.100 -0.237 0.000 1.141 553 T CB -0.106 68.696 68.868 -0.110 0.000 0.905 553 T HN 0.321 nan 8.240 nan 0.000 0.535 554 H N 0.658 119.716 119.070 -0.021 0.000 2.502 554 H HA 0.593 5.147 4.556 -0.003 0.000 0.338 554 H C 0.540 175.829 175.328 -0.066 0.000 1.155 554 H CA -1.034 54.997 56.048 -0.029 0.000 1.237 554 H CB 1.204 30.964 29.762 -0.003 0.000 1.534 554 H HN 0.663 nan 8.280 nan 0.000 0.523 555 S N 0.616 116.356 115.700 0.067 0.000 2.715 555 S HA 0.241 4.710 4.470 -0.002 0.000 0.307 555 S C 0.376 174.999 174.600 0.038 0.000 1.119 555 S CA -0.796 57.356 58.200 -0.079 0.000 0.937 555 S CB 0.761 63.895 63.200 -0.110 0.000 1.150 555 S HN 0.426 nan 8.310 nan 0.000 0.521 556 F N 1.860 121.819 119.950 0.015 0.000 2.202 556 F HA -0.053 4.473 4.527 -0.002 0.000 0.301 556 F C 2.944 178.736 175.800 -0.012 0.000 1.082 556 F CA 1.195 59.194 58.000 -0.001 0.000 1.313 556 F CB -1.438 37.562 39.000 -0.001 0.000 1.024 556 F HN 0.779 nan 8.300 nan 0.000 0.495 557 S N -0.958 114.833 115.700 0.153 0.000 2.547 557 S HA -0.125 4.344 4.470 -0.002 0.000 0.235 557 S C 1.286 175.908 174.600 0.036 0.000 0.980 557 S CA 1.148 59.396 58.200 0.080 0.000 0.941 557 S CB -0.439 62.789 63.200 0.047 0.000 0.763 557 S HN 0.322 nan 8.310 nan 0.000 0.532 558 D N 1.182 121.596 120.400 0.024 0.000 2.354 558 D HA 0.256 4.895 4.640 -0.002 0.000 0.209 558 D C 1.672 177.926 176.300 -0.078 0.000 1.015 558 D CA 0.149 54.117 54.000 -0.053 0.000 0.867 558 D CB -0.154 40.581 40.800 -0.108 0.000 0.933 558 D HN 0.438 nan 8.370 nan 0.000 0.520 559 I N 1.378 121.935 120.570 -0.021 0.000 2.118 559 I HA -0.234 3.935 4.170 -0.002 0.000 0.241 559 I C 2.589 178.678 176.117 -0.046 0.000 1.070 559 I CA 1.566 62.845 61.300 -0.036 0.000 1.327 559 I CB -0.524 37.472 38.000 -0.006 0.000 1.034 559 I HN 0.039 nan 8.210 nan 0.000 0.405 560 G N 0.164 108.949 108.800 -0.024 0.000 2.469 560 G HA2 -0.337 3.622 3.960 -0.002 0.000 0.219 560 G HA3 -0.337 3.622 3.960 -0.002 0.000 0.219 560 G C 1.789 176.676 174.900 -0.022 0.000 1.150 560 G CA 1.298 46.388 45.100 -0.016 0.000 0.763 560 G HN 0.511 nan 8.290 nan 0.000 0.561 561 S N -0.068 115.605 115.700 -0.044 0.000 2.446 561 S HA 0.135 4.604 4.470 -0.002 0.000 0.225 561 S C 2.357 176.917 174.600 -0.066 0.000 1.016 561 S CA 0.624 58.794 58.200 -0.051 0.000 0.943 561 S CB -0.208 62.945 63.200 -0.079 0.000 0.786 561 S HN 0.296 nan 8.310 nan 0.000 0.508 562 L N 1.127 122.284 121.223 -0.110 0.000 2.109 562 L HA 0.001 4.340 4.340 -0.002 0.000 0.207 562 L C 2.690 179.563 176.870 0.005 0.000 1.086 562 L CA 0.820 55.613 54.840 -0.078 0.000 0.760 562 L CB -0.727 41.228 42.059 -0.174 0.000 0.910 562 L HN 0.221 nan 8.230 nan 0.000 0.437 563 V N 0.096 120.000 119.914 -0.018 0.000 2.282 563 V HA -0.328 3.791 4.120 -0.002 0.000 0.249 563 V C 2.670 178.785 176.094 0.036 0.000 1.057 563 V CA 1.887 64.186 62.300 -0.001 0.000 1.032 563 V CB -0.663 31.144 31.823 -0.026 0.000 0.645 563 V HN 0.426 nan 8.190 nan 0.000 0.447 564 R N -0.117 120.397 120.500 0.025 0.000 2.081 564 R HA -0.115 4.224 4.340 -0.002 0.000 0.235 564 R C 2.430 178.771 176.300 0.068 0.000 1.131 564 R CA 1.490 57.609 56.100 0.031 0.000 0.960 564 R CB -0.607 29.721 30.300 0.046 0.000 0.856 564 R HN 0.548 nan 8.270 nan 0.000 0.436 565 A N 0.661 123.545 122.820 0.106 0.000 1.969 565 A HA -0.201 4.117 4.320 -0.002 0.000 0.218 565 A C 2.018 179.689 177.584 0.145 0.000 1.169 565 A CA 1.298 53.429 52.037 0.158 0.000 0.635 565 A CB -0.743 18.400 19.000 0.239 0.000 0.810 565 A HN 0.384 nan 8.150 nan 0.000 0.445 566 H N 0.002 119.094 119.070 0.036 0.000 2.357 566 H HA -0.123 4.432 4.556 -0.002 0.000 0.301 566 H C 2.056 177.360 175.328 -0.041 0.000 1.082 566 H CA 2.063 58.116 56.048 0.008 0.000 1.342 566 H CB 0.020 29.778 29.762 -0.008 0.000 1.389 566 H HN 0.384 nan 8.280 nan 0.000 0.511 567 K N 0.208 120.594 120.400 -0.023 0.000 2.097 567 K HA -0.171 4.148 4.320 -0.002 0.000 0.206 567 K C 2.230 178.633 176.600 -0.329 0.000 1.049 567 K CA 1.764 57.918 56.287 -0.221 0.000 0.933 567 K CB -0.639 31.661 32.500 -0.334 0.000 0.717 567 K HN 0.365 nan 8.250 nan 0.000 0.442 568 H N -0.158 118.758 119.070 -0.257 0.000 2.357 568 H HA 0.050 4.605 4.556 -0.002 0.000 0.301 568 H C 1.663 176.955 175.328 -0.059 0.000 1.082 568 H CA 2.125 58.126 56.048 -0.079 0.000 1.342 568 H CB -0.045 29.757 29.762 0.066 0.000 1.389 568 H HN 0.137 nan 8.280 nan 0.000 0.511 569 L N 0.040 121.212 121.223 -0.085 0.000 2.093 569 L HA -0.138 4.201 4.340 -0.002 0.000 0.208 569 L C 2.540 179.300 176.870 -0.182 0.000 1.085 569 L CA 1.709 56.472 54.840 -0.129 0.000 0.755 569 L CB -0.511 41.484 42.059 -0.108 0.000 0.904 569 L HN 0.457 nan 8.230 nan 0.000 0.435 570 E N -0.009 120.037 120.200 -0.257 0.000 2.085 570 E HA -0.227 4.122 4.350 -0.002 0.000 0.194 570 E C 1.927 178.451 176.600 -0.126 0.000 0.994 570 E CA 2.002 58.280 56.400 -0.205 0.000 0.801 570 E CB 0.103 29.663 29.700 -0.233 0.000 0.743 570 E HN 0.390 nan 8.360 nan 0.000 0.453 571 T N 1.154 115.622 114.554 -0.144 0.000 2.812 571 T HA -0.064 4.285 4.350 -0.002 0.000 0.264 571 T C 1.891 176.551 174.700 -0.065 0.000 1.042 571 T CA 0.951 63.011 62.100 -0.068 0.000 1.140 571 T CB -0.160 68.716 68.868 0.015 0.000 0.870 571 T HN 0.143 nan 8.240 nan 0.000 0.445 572 L N 0.362 121.501 121.223 -0.141 0.000 2.042 572 L HA -0.102 4.236 4.340 -0.002 0.000 0.210 572 L C 2.457 179.326 176.870 -0.002 0.000 1.076 572 L CA 0.928 55.721 54.840 -0.078 0.000 0.749 572 L CB -0.564 41.414 42.059 -0.135 0.000 0.893 572 L HN 0.214 nan 8.230 nan 0.000 0.432 573 L N 0.018 121.226 121.223 -0.025 0.000 2.017 573 L HA -0.218 4.121 4.340 -0.002 0.000 0.208 573 L C 2.408 179.288 176.870 0.017 0.000 1.073 573 L CA 1.771 56.614 54.840 0.005 0.000 0.745 573 L CB -0.375 41.677 42.059 -0.012 0.000 0.894 573 L HN 0.152 nan 8.230 nan 0.000 0.432 574 E N -1.221 118.980 120.200 0.002 0.000 2.070 574 E HA -0.231 4.118 4.350 -0.002 0.000 0.197 574 E C 2.146 178.755 176.600 0.016 0.000 1.004 574 E CA 1.912 58.318 56.400 0.010 0.000 0.805 574 E CB -0.171 29.533 29.700 0.006 0.000 0.744 574 E HN 0.371 nan 8.360 nan 0.000 0.451 575 V N 0.639 120.568 119.914 0.026 0.000 2.307 575 V HA -0.231 3.888 4.120 -0.002 0.000 0.245 575 V C 2.216 178.307 176.094 -0.005 0.000 1.045 575 V CA 1.411 63.719 62.300 0.014 0.000 1.024 575 V CB -0.381 31.479 31.823 0.060 0.000 0.651 575 V HN 0.267 nan 8.190 nan 0.000 0.449 576 L N -0.255 121.006 121.223 0.063 0.000 2.046 576 L HA -0.103 4.236 4.340 -0.002 0.000 0.208 576 L C 2.346 179.227 176.870 0.018 0.000 1.077 576 L CA 1.701 56.580 54.840 0.066 0.000 0.747 576 L CB -0.484 41.648 42.059 0.120 0.000 0.896 576 L HN 0.110 nan 8.230 nan 0.000 0.432 577 V N -0.818 119.111 119.914 0.025 0.000 2.255 577 V HA -0.344 3.775 4.120 -0.002 0.000 0.247 577 V C 2.475 178.569 176.094 -0.001 0.000 1.051 577 V CA 2.370 64.684 62.300 0.022 0.000 1.018 577 V CB -0.941 30.901 31.823 0.032 0.000 0.641 577 V HN 0.527 nan 8.190 nan 0.000 0.445 578 T N 0.538 115.085 114.554 -0.011 0.000 2.720 578 T HA -0.211 4.138 4.350 -0.002 0.000 0.268 578 T C 1.890 176.560 174.700 -0.050 0.000 1.037 578 T CA 2.043 64.128 62.100 -0.025 0.000 1.144 578 T CB -0.367 68.487 68.868 -0.023 0.000 0.864 578 T HN 0.488 nan 8.240 nan 0.000 0.444 579 L N 0.404 121.579 121.223 -0.081 0.000 2.141 579 L HA -0.053 4.286 4.340 -0.002 0.000 0.209 579 L C 2.123 178.940 176.870 -0.088 0.000 1.094 579 L CA 1.363 56.130 54.840 -0.122 0.000 0.763 579 L CB -0.211 41.707 42.059 -0.235 0.000 0.908 579 L HN 0.137 nan 8.230 nan 0.000 0.437 580 S N -0.508 115.153 115.700 -0.065 0.000 2.456 580 S HA -0.018 4.451 4.470 -0.002 0.000 0.224 580 S C 0.864 175.431 174.600 -0.055 0.000 1.035 580 S CA 0.249 58.409 58.200 -0.067 0.000 0.940 580 S CB -0.067 63.083 63.200 -0.083 0.000 0.799 580 S HN 0.674 nan 8.310 nan 0.000 0.508 586 V N 1.507 121.377 119.914 -0.073 0.000 2.461 586 V HA 0.450 4.569 4.120 -0.002 0.000 0.275 586 V C 0.950 176.902 176.094 -0.235 0.000 1.047 586 V CA -0.337 61.829 62.300 -0.223 0.000 0.955 586 V CB 1.341 32.910 31.823 -0.424 0.000 0.988 586 V HN 0.419 nan 8.190 nan 0.000 0.471 587 S N 3.086 118.658 115.700 -0.214 0.000 2.603 587 S HA 0.160 4.628 4.470 -0.002 0.000 0.268 587 S C 1.495 176.032 174.600 -0.106 0.000 1.317 587 S CA 0.006 58.144 58.200 -0.104 0.000 1.012 587 S CB 1.306 64.481 63.200 -0.042 0.000 0.926 587 S HN 1.022 nan 8.310 nan 0.000 0.539 588 S N 0.449 116.174 115.700 0.041 0.000 2.387 588 S HA -0.273 4.196 4.470 -0.002 0.000 0.230 588 S C 1.625 176.268 174.600 0.071 0.000 1.035 588 S CA 1.415 59.689 58.200 0.123 0.000 1.014 588 S CB -0.881 62.369 63.200 0.083 0.000 0.836 588 S HN 0.901 nan 8.310 nan 0.000 0.466 589 E N 1.021 121.238 120.200 0.028 0.000 2.106 589 E HA -0.119 4.230 4.350 -0.002 0.000 0.192 589 E C 1.838 178.501 176.600 0.104 0.000 0.984 589 E CA 1.510 57.927 56.400 0.029 0.000 0.806 589 E CB -0.370 29.383 29.700 0.089 0.000 0.750 589 E HN 0.623 nan 8.360 nan 0.000 0.458 590 T N 0.052 114.648 114.554 0.069 0.000 2.708 590 T HA -0.157 4.192 4.350 -0.002 0.000 0.266 590 T C 1.323 176.062 174.700 0.065 0.000 1.037 590 T CA 1.340 63.477 62.100 0.063 0.000 1.146 590 T CB -0.418 68.373 68.868 -0.129 0.000 0.865 590 T HN 0.263 nan 8.240 nan 0.000 0.435 591 Y N 1.491 121.831 120.300 0.067 0.000 2.224 591 Y HA 0.034 4.583 4.550 -0.002 0.000 0.289 591 Y C 2.727 178.632 175.900 0.008 0.000 1.146 591 Y CA 0.455 58.576 58.100 0.036 0.000 1.182 591 Y CB -1.161 37.307 38.460 0.014 0.000 0.983 591 Y HN 0.264 nan 8.280 nan 0.000 0.524 592 G N -1.240 107.624 108.800 0.106 0.000 2.402 592 G HA2 -0.230 3.728 3.960 -0.002 0.000 0.216 592 G HA3 -0.230 3.728 3.960 -0.002 0.000 0.216 592 G C 1.604 176.440 174.900 -0.108 0.000 1.162 592 G CA 0.604 45.665 45.100 -0.065 0.000 0.777 592 G HN 0.374 nan 8.290 nan 0.000 0.539 593 F N 0.458 120.441 119.950 0.055 0.000 2.146 593 F HA 0.091 4.617 4.527 -0.002 0.000 0.298 593 F C 2.636 178.462 175.800 0.044 0.000 1.096 593 F CA 0.409 58.431 58.000 0.038 0.000 1.275 593 F CB -0.139 38.876 39.000 0.026 0.000 1.008 593 F HN 0.008 nan 8.300 nan 0.000 0.480 594 L N 0.094 121.463 121.223 0.243 0.000 2.042 594 L HA -0.310 4.029 4.340 -0.002 0.000 0.210 594 L C 2.495 179.440 176.870 0.125 0.000 1.076 594 L CA 1.559 56.500 54.840 0.169 0.000 0.749 594 L CB -0.839 41.330 42.059 0.182 0.000 0.893 594 L HN 0.305 nan 8.230 nan 0.000 0.432 595 N N 0.756 119.522 118.700 0.109 0.000 2.043 595 N HA -0.278 4.461 4.740 -0.002 0.000 0.193 595 N C 2.092 177.636 175.510 0.057 0.000 1.037 595 N CA 1.830 54.919 53.050 0.064 0.000 0.851 595 N CB -0.053 38.456 38.487 0.036 0.000 1.027 595 N HN 0.272 nan 8.380 nan 0.000 0.422 596 R N 0.012 120.551 120.500 0.064 0.000 2.081 596 R HA -0.107 4.232 4.340 -0.002 0.000 0.235 596 R C 2.402 178.749 176.300 0.078 0.000 1.131 596 R CA 0.922 57.062 56.100 0.065 0.000 0.960 596 R CB -0.310 30.038 30.300 0.081 0.000 0.856 596 R HN 0.229 nan 8.270 nan 0.000 0.436 597 L N 0.656 121.939 121.223 0.100 0.000 2.017 597 L HA -0.057 4.281 4.340 -0.002 0.000 0.208 597 L C 2.258 179.154 176.870 0.043 0.000 1.073 597 L CA 2.193 57.076 54.840 0.071 0.000 0.745 597 L CB -0.875 41.231 42.059 0.078 0.000 0.894 597 L HN 0.259 nan 8.230 nan 0.000 0.432 598 A N -1.002 121.846 122.820 0.047 0.000 1.902 598 A HA -0.204 4.115 4.320 -0.002 0.000 0.217 598 A C 2.140 179.746 177.584 0.037 0.000 1.181 598 A CA 1.678 53.736 52.037 0.035 0.000 0.623 598 A CB -0.566 18.457 19.000 0.040 0.000 0.818 598 A HN 0.599 nan 8.150 nan 0.000 0.443 599 E N -0.190 120.035 120.200 0.040 0.000 2.077 599 E HA -0.124 4.224 4.350 -0.002 0.000 0.193 599 E C 2.353 178.981 176.600 0.046 0.000 0.989 599 E CA 0.904 57.327 56.400 0.039 0.000 0.800 599 E CB -0.310 29.410 29.700 0.033 0.000 0.746 599 E HN 0.617 nan 8.360 nan 0.000 0.452 600 A N 2.013 124.860 122.820 0.046 0.000 1.883 600 A HA -0.254 4.065 4.320 -0.002 0.000 0.217 600 A C 2.103 179.722 177.584 0.059 0.000 1.186 600 A CA 1.725 53.793 52.037 0.051 0.000 0.624 600 A CB -0.435 18.592 19.000 0.045 0.000 0.822 600 A HN 0.067 nan 8.150 nan 0.000 0.444 601 K N -0.221 120.202 120.400 0.037 0.000 2.026 601 K HA -0.167 4.152 4.320 -0.002 0.000 0.208 601 K C 1.949 178.617 176.600 0.113 0.000 1.048 601 K CA 1.840 58.140 56.287 0.022 0.000 0.929 601 K CB -0.372 32.086 32.500 -0.069 0.000 0.713 601 K HN 0.604 nan 8.250 nan 0.000 0.439 602 I N -0.521 120.104 120.570 0.091 0.000 2.406 602 I HA -0.127 4.042 4.170 -0.002 0.000 0.249 602 I C 1.740 177.913 176.117 0.094 0.000 1.122 602 I CA 1.449 62.810 61.300 0.103 0.000 1.431 602 I CB -0.430 37.611 38.000 0.070 0.000 1.087 602 I HN -0.044 nan 8.210 nan 0.000 0.424 603 T N 1.690 116.293 114.554 0.083 0.000 2.720 603 T HA -0.164 4.185 4.350 -0.002 0.000 0.268 603 T C 1.804 176.567 174.700 0.105 0.000 1.037 603 T CA 2.085 64.234 62.100 0.081 0.000 1.144 603 T CB -0.521 68.391 68.868 0.073 0.000 0.864 603 T HN 0.388 nan 8.240 nan 0.000 0.444 604 L N 1.127 122.429 121.223 0.131 0.000 2.017 604 L HA -0.018 4.321 4.340 -0.002 0.000 0.208 604 L C 2.587 179.534 176.870 0.129 0.000 1.073 604 L CA 1.768 56.702 54.840 0.157 0.000 0.745 604 L CB -1.219 40.958 42.059 0.198 0.000 0.894 604 L HN 0.147 nan 8.230 nan 0.000 0.432 605 S N -1.066 114.724 115.700 0.149 0.000 2.365 605 S HA -0.295 4.173 4.470 -0.002 0.000 0.225 605 S C 1.929 176.528 174.600 -0.000 0.000 1.039 605 S CA 1.887 60.092 58.200 0.009 0.000 1.033 605 S CB -0.187 63.049 63.200 0.060 0.000 0.887 605 S HN 0.676 nan 8.310 nan 0.000 0.447 606 Q N 0.160 119.984 119.800 0.040 0.000 2.050 606 Q HA -0.144 4.194 4.340 -0.002 0.000 0.202 606 Q C 2.540 178.570 176.000 0.049 0.000 0.980 606 Q CA 1.640 57.466 55.803 0.038 0.000 0.840 606 Q CB -0.222 28.544 28.738 0.046 0.000 0.898 606 Q HN 0.630 nan 8.270 nan 0.000 0.424 607 Q N 0.120 119.967 119.800 0.078 0.000 2.119 607 Q HA -0.157 4.182 4.340 -0.002 0.000 0.201 607 Q C 2.173 178.226 176.000 0.089 0.000 0.972 607 Q CA 0.948 56.823 55.803 0.120 0.000 0.847 607 Q CB -0.131 28.730 28.738 0.206 0.000 0.903 607 Q HN 0.270 nan 8.270 nan 0.000 0.433 608 L N 1.364 122.604 121.223 0.029 0.000 2.027 608 L HA -0.176 4.163 4.340 -0.002 0.000 0.206 608 L C 1.993 178.853 176.870 -0.017 0.000 1.074 608 L CA 1.750 56.576 54.840 -0.022 0.000 0.745 608 L CB -0.750 41.268 42.059 -0.068 0.000 0.898 608 L HN 0.227 nan 8.230 nan 0.000 0.433 609 N N -1.177 117.511 118.700 -0.021 0.000 2.104 609 N HA -0.220 4.519 4.740 -0.002 0.000 0.190 609 N C 1.547 177.063 175.510 0.010 0.000 1.024 609 N CA 2.125 55.164 53.050 -0.018 0.000 0.853 609 N CB -0.048 38.428 38.487 -0.018 0.000 1.008 609 N HN 0.475 nan 8.380 nan 0.000 0.424 610 T N 1.763 116.338 114.554 0.034 0.000 2.708 610 T HA -0.138 4.211 4.350 -0.002 0.000 0.266 610 T C 1.917 176.665 174.700 0.079 0.000 1.037 610 T CA 0.882 63.014 62.100 0.054 0.000 1.146 610 T CB -0.334 68.575 68.868 0.068 0.000 0.865 610 T HN 0.136 nan 8.240 nan 0.000 0.435 611 L N 1.123 122.406 121.223 0.100 0.000 2.046 611 L HA -0.074 4.265 4.340 -0.002 0.000 0.208 611 L C 2.478 179.410 176.870 0.103 0.000 1.077 611 L CA 1.736 56.666 54.840 0.151 0.000 0.747 611 L CB -0.725 41.421 42.059 0.145 0.000 0.896 611 L HN 0.270 nan 8.230 nan 0.000 0.432 612 Q N -1.216 118.597 119.800 0.021 0.000 2.124 612 Q HA -0.246 4.093 4.340 -0.002 0.000 0.202 612 Q C 2.209 178.175 176.000 -0.057 0.000 0.977 612 Q CA 1.863 57.640 55.803 -0.043 0.000 0.850 612 Q CB -0.185 28.523 28.738 -0.050 0.000 0.901 612 Q HN 0.650 nan 8.270 nan 0.000 0.429 613 Q N 0.365 120.155 119.800 -0.016 0.000 2.079 613 Q HA -0.200 4.139 4.340 -0.002 0.000 0.200 613 Q C 2.092 178.089 176.000 -0.005 0.000 0.974 613 Q CA 1.183 56.978 55.803 -0.014 0.000 0.840 613 Q CB -0.031 28.711 28.738 0.006 0.000 0.898 613 Q HN 0.460 nan 8.270 nan 0.000 0.430 614 Q N 0.536 120.369 119.800 0.056 0.000 2.096 614 Q HA -0.240 4.099 4.340 -0.002 0.000 0.204 614 Q C 2.106 178.097 176.000 -0.015 0.000 0.982 614 Q CA 1.373 57.258 55.803 0.136 0.000 0.850 614 Q CB -0.132 28.803 28.738 0.328 0.000 0.901 614 Q HN 0.387 nan 8.270 nan 0.000 0.422 615 Q N 0.795 120.388 119.800 -0.345 0.000 2.124 615 Q HA -0.234 4.105 4.340 -0.002 0.000 0.202 615 Q C 2.019 177.763 176.000 -0.426 0.000 0.977 615 Q CA 1.328 56.572 55.803 -0.932 0.000 0.850 615 Q CB 0.042 28.235 28.738 -0.909 0.000 0.901 615 Q HN 0.404 nan 8.270 nan 0.000 0.429 616 E N -0.436 119.630 120.200 -0.223 0.000 2.085 616 E HA -0.176 4.173 4.350 -0.002 0.000 0.194 616 E C 1.903 178.451 176.600 -0.086 0.000 0.994 616 E CA 1.477 57.801 56.400 -0.125 0.000 0.801 616 E CB -0.002 29.651 29.700 -0.078 0.000 0.743 616 E HN 0.247 nan 8.360 nan 0.000 0.453 617 S N 0.385 116.049 115.700 -0.060 0.000 2.368 617 S HA -0.124 4.345 4.470 -0.002 0.000 0.225 617 S C 2.020 176.615 174.600 -0.008 0.000 1.030 617 S CA 0.963 59.153 58.200 -0.016 0.000 0.999 617 S CB -0.234 62.976 63.200 0.017 0.000 0.844 617 S HN 0.495 nan 8.310 nan 0.000 0.459 618 A N 1.833 124.643 122.820 -0.018 0.000 1.902 618 A HA -0.137 4.182 4.320 -0.002 0.000 0.217 618 A C 2.047 179.617 177.584 -0.023 0.000 1.181 618 A CA 1.450 53.500 52.037 0.021 0.000 0.623 618 A CB -0.416 18.648 19.000 0.108 0.000 0.818 618 A HN 0.436 nan 8.150 nan 0.000 0.443 619 K N -0.386 119.966 120.400 -0.081 0.000 2.097 619 K HA -0.039 4.280 4.320 -0.002 0.000 0.205 619 K C 2.325 178.915 176.600 -0.016 0.000 1.050 619 K CA 1.023 57.278 56.287 -0.053 0.000 0.938 619 K CB -0.318 32.140 32.500 -0.070 0.000 0.718 619 K HN 0.445 nan 8.250 nan 0.000 0.442 620 A N 1.732 124.542 122.820 -0.016 0.000 1.902 620 A HA -0.238 4.081 4.320 -0.002 0.000 0.217 620 A C 2.063 179.653 177.584 0.010 0.000 1.181 620 A CA 1.419 53.456 52.037 0.001 0.000 0.623 620 A CB -0.481 18.518 19.000 -0.002 0.000 0.818 620 A HN 0.324 nan 8.150 nan 0.000 0.443 621 Q N -1.051 118.755 119.800 0.010 0.000 2.119 621 Q HA -0.122 4.217 4.340 -0.002 0.000 0.201 621 Q C 2.045 178.053 176.000 0.013 0.000 0.972 621 Q CA 1.271 57.083 55.803 0.013 0.000 0.847 621 Q CB -0.363 28.383 28.738 0.013 0.000 0.903 621 Q HN 0.571 nan 8.270 nan 0.000 0.433 622 L N 0.562 121.790 121.223 0.009 0.000 2.012 622 L HA -0.182 4.157 4.340 -0.002 0.000 0.210 622 L C 2.099 178.982 176.870 0.021 0.000 1.073 622 L CA 1.880 56.725 54.840 0.009 0.000 0.748 622 L CB -0.646 41.410 42.059 -0.005 0.000 0.891 622 L HN 0.006 nan 8.230 nan 0.000 0.431 623 S N -0.317 115.396 115.700 0.022 0.000 2.368 623 S HA -0.142 4.326 4.470 -0.002 0.000 0.225 623 S C 1.980 176.603 174.600 0.038 0.000 1.030 623 S CA 1.770 59.990 58.200 0.033 0.000 0.999 623 S CB -0.461 62.765 63.200 0.043 0.000 0.844 623 S HN 0.479 nan 8.310 nan 0.000 0.459 624 I N 1.318 121.911 120.570 0.039 0.000 2.179 624 I HA -0.197 3.972 4.170 -0.002 0.000 0.242 624 I C 2.115 178.278 176.117 0.076 0.000 1.088 624 I CA 1.131 62.459 61.300 0.047 0.000 1.357 624 I CB -0.402 37.623 38.000 0.041 0.000 1.051 624 I HN 0.230 nan 8.210 nan 0.000 0.409 625 L N 0.296 121.574 121.223 0.092 0.000 2.012 625 L HA -0.249 4.090 4.340 -0.002 0.000 0.210 625 L C 2.523 179.546 176.870 0.253 0.000 1.073 625 L CA 1.593 56.547 54.840 0.191 0.000 0.748 625 L CB -0.469 41.656 42.059 0.109 0.000 0.891 625 L HN 0.224 nan 8.230 nan 0.000 0.431 626 I N -0.239 120.414 120.570 0.139 0.000 2.179 626 I HA -0.279 3.890 4.170 -0.002 0.000 0.242 626 I C 2.236 178.342 176.117 -0.018 0.000 1.088 626 I CA 1.101 62.436 61.300 0.058 0.000 1.357 626 I CB -0.360 37.652 38.000 0.019 0.000 1.051 626 I HN 0.333 nan 8.210 nan 0.000 0.409 627 N N 0.870 119.573 118.700 0.005 0.000 2.084 627 N HA -0.145 4.594 4.740 -0.002 0.000 0.190 627 N C 1.908 177.399 175.510 -0.033 0.000 1.030 627 N CA 1.225 54.263 53.050 -0.020 0.000 0.849 627 N CB -0.387 38.102 38.487 0.003 0.000 1.012 627 N HN 0.248 nan 8.380 nan 0.000 0.423 628 R N 0.634 121.146 120.500 0.021 0.000 2.127 628 R HA -0.076 4.263 4.340 -0.002 0.000 0.238 628 R C 2.166 178.441 176.300 -0.043 0.000 1.134 628 R CA 1.413 57.538 56.100 0.041 0.000 0.975 628 R CB -0.272 30.110 30.300 0.137 0.000 0.865 628 R HN 0.355 nan 8.270 nan 0.000 0.447 629 S N -0.466 115.132 115.700 -0.169 0.000 2.469 629 S HA -0.080 4.388 4.470 -0.002 0.000 0.238 629 S C 2.032 176.069 174.600 -0.937 0.000 0.998 629 S CA 1.054 58.822 58.200 -0.720 0.000 0.957 629 S CB -0.282 62.393 63.200 -0.875 0.000 0.764 629 S HN 0.443 nan 8.310 nan 0.000 0.514 630 G N 1.903 110.419 108.800 -0.474 0.000 2.462 630 G HA2 -0.209 3.749 3.960 -0.002 0.000 0.220 630 G HA3 -0.209 3.749 3.960 -0.002 0.000 0.220 630 G C 1.690 176.394 174.900 -0.325 0.000 1.121 630 G CA 1.140 46.017 45.100 -0.371 0.000 0.758 630 G HN 0.834 nan 8.290 nan 0.000 0.559 631 S N -0.086 115.464 115.700 -0.251 0.000 2.423 631 S HA -0.090 4.378 4.470 -0.002 0.000 0.231 631 S C 1.967 176.434 174.600 -0.222 0.000 1.014 631 S CA 1.449 59.590 58.200 -0.098 0.000 0.965 631 S CB -0.486 62.764 63.200 0.084 0.000 0.785 631 S HN 0.876 nan 8.310 nan 0.000 0.495 632 W N -0.409 120.585 121.300 -0.509 0.000 2.661 632 W HA 0.635 5.294 4.660 -0.002 0.000 0.288 632 W C 1.712 177.833 176.519 -0.665 0.000 1.014 632 W CA 0.025 56.747 57.345 -1.038 0.000 1.396 632 W CB -0.289 28.544 29.460 -1.046 0.000 0.963 632 W HN 0.295 nan 8.180 nan 0.000 0.584 633 A N 2.217 124.478 122.820 -0.931 0.000 1.877 633 A HA -0.211 4.108 4.320 -0.002 0.000 0.216 633 A C 1.719 179.097 177.584 -0.343 0.000 1.186 633 A CA 2.461 54.005 52.037 -0.823 0.000 0.620 633 A CB -0.923 17.492 19.000 -0.975 0.000 0.822 633 A HN 0.086 nan 8.150 nan 0.000 0.443 634 D N -0.644 119.589 120.400 -0.278 0.000 2.117 634 D HA -0.063 4.576 4.640 -0.002 0.000 0.198 634 D C 2.037 178.290 176.300 -0.078 0.000 0.982 634 D CA 1.163 55.074 54.000 -0.148 0.000 0.828 634 D CB -0.324 40.405 40.800 -0.119 0.000 0.967 634 D HN 0.169 nan 8.370 nan 0.000 0.464 635 V N 1.050 120.916 119.914 -0.080 0.000 2.358 635 V HA -0.210 3.908 4.120 -0.002 0.000 0.246 635 V C 2.426 178.557 176.094 0.062 0.000 1.047 635 V CA 1.772 64.085 62.300 0.022 0.000 1.035 635 V CB -0.681 31.214 31.823 0.120 0.000 0.658 635 V HN 0.188 nan 8.190 nan 0.000 0.452 636 A N -0.108 122.738 122.820 0.044 0.000 1.902 636 A HA -0.265 4.054 4.320 -0.002 0.000 0.217 636 A C 2.386 180.019 177.584 0.083 0.000 1.181 636 A CA 2.111 54.219 52.037 0.118 0.000 0.623 636 A CB -0.582 18.559 19.000 0.235 0.000 0.818 636 A HN 0.489 nan 8.150 nan 0.000 0.443 637 R N -0.459 120.067 120.500 0.043 0.000 2.080 637 R HA -0.214 4.125 4.340 -0.002 0.000 0.236 637 R C 2.411 178.736 176.300 0.042 0.000 1.137 637 R CA 2.078 58.198 56.100 0.032 0.000 0.943 637 R CB -0.370 29.924 30.300 -0.010 0.000 0.846 637 R HN 0.692 nan 8.270 nan 0.000 0.431 638 Q N -0.487 119.332 119.800 0.033 0.000 2.084 638 Q HA -0.162 4.177 4.340 -0.002 0.000 0.202 638 Q C 2.232 178.268 176.000 0.060 0.000 0.978 638 Q CA 1.927 57.754 55.803 0.041 0.000 0.844 638 Q CB -0.144 28.613 28.738 0.032 0.000 0.898 638 Q HN 0.291 nan 8.270 nan 0.000 0.426 639 S N 0.291 116.032 115.700 0.067 0.000 2.382 639 S HA -0.140 4.329 4.470 -0.002 0.000 0.228 639 S C 1.799 176.455 174.600 0.093 0.000 1.027 639 S CA 0.828 59.071 58.200 0.072 0.000 0.991 639 S CB -0.109 63.137 63.200 0.076 0.000 0.823 639 S HN 0.302 nan 8.310 nan 0.000 0.469 640 L N 1.664 122.941 121.223 0.089 0.000 2.072 640 L HA 0.067 4.405 4.340 -0.002 0.000 0.205 640 L C 2.444 179.424 176.870 0.183 0.000 1.079 640 L CA 1.791 56.701 54.840 0.117 0.000 0.752 640 L CB -1.049 41.053 42.059 0.071 0.000 0.906 640 L HN 0.356 nan 8.230 nan 0.000 0.436 641 Q N -0.712 119.163 119.800 0.125 0.000 2.045 641 Q HA -0.261 4.078 4.340 -0.002 0.000 0.206 641 Q C 2.328 178.403 176.000 0.125 0.000 0.991 641 Q CA 2.256 58.127 55.803 0.113 0.000 0.851 641 Q CB -0.226 28.555 28.738 0.072 0.000 0.911 641 Q HN 0.484 nan 8.270 nan 0.000 0.418 642 R N -0.436 120.133 120.500 0.114 0.000 2.081 642 R HA -0.160 4.179 4.340 -0.002 0.000 0.235 642 R C 2.150 178.539 176.300 0.148 0.000 1.131 642 R CA 1.359 57.521 56.100 0.103 0.000 0.960 642 R CB -0.497 29.844 30.300 0.068 0.000 0.856 642 R HN 0.224 nan 8.270 nan 0.000 0.436 643 F N 2.496 122.460 119.950 0.023 0.000 2.043 643 F HA -0.308 4.218 4.527 -0.002 0.000 0.297 643 F C 1.844 177.789 175.800 0.242 0.000 1.118 643 F CA 1.974 60.018 58.000 0.074 0.000 1.202 643 F CB -0.232 38.779 39.000 0.018 0.000 0.965 643 F HN -0.033 nan 8.300 nan 0.000 0.482 644 D N -0.632 119.923 120.400 0.258 0.000 2.178 644 D HA -0.128 4.511 4.640 -0.002 0.000 0.202 644 D C 2.456 178.780 176.300 0.040 0.000 0.974 644 D CA 1.453 55.539 54.000 0.143 0.000 0.841 644 D CB -0.347 40.572 40.800 0.198 0.000 0.953 644 D HN 0.264 nan 8.370 nan 0.000 0.478 645 S N -0.584 115.152 115.700 0.061 0.000 2.428 645 S HA -0.068 4.400 4.470 -0.002 0.000 0.230 645 S C 1.815 176.414 174.600 -0.003 0.000 1.014 645 S CA 1.362 59.580 58.200 0.031 0.000 0.957 645 S CB 0.119 63.345 63.200 0.044 0.000 0.784 645 S HN 0.464 nan 8.310 nan 0.000 0.499 646 T N -1.195 113.364 114.554 0.009 0.000 3.084 646 T HA 0.303 4.652 4.350 -0.002 0.000 0.270 646 T C 0.320 174.789 174.700 -0.385 0.000 1.008 646 T CA -0.449 61.629 62.100 -0.038 0.000 0.900 646 T CB 0.014 68.968 68.868 0.144 0.000 1.084 646 T HN 0.067 nan 8.240 nan 0.000 0.538 647 R N 2.850 123.055 120.500 -0.492 0.000 2.449 647 R HA 0.284 4.623 4.340 -0.002 0.000 0.296 647 R C -2.364 173.617 176.300 -0.531 0.000 1.047 647 R CA -1.265 54.319 56.100 -0.860 0.000 1.018 647 R CB 0.063 30.032 30.300 -0.551 0.000 0.962 647 R HN 0.177 nan 8.270 nan 0.000 0.428 648 P HA -0.016 nan 4.420 nan 0.000 0.272 648 P C -0.698 176.530 177.300 -0.120 0.000 1.223 648 P CA -0.394 62.568 63.100 -0.231 0.000 0.784 648 P CB 0.512 32.108 31.700 -0.173 0.000 0.923 649 V N 2.664 122.555 119.914 -0.038 0.000 2.617 649 V HA -0.055 4.064 4.120 -0.002 0.000 0.304 649 V C 0.968 177.075 176.094 0.022 0.000 1.040 649 V CA -0.053 62.253 62.300 0.011 0.000 1.149 649 V CB 0.975 32.818 31.823 0.033 0.000 0.914 649 V HN 0.380 nan 8.190 nan 0.000 0.487 650 V N 7.288 127.224 119.914 0.036 0.000 2.572 650 V HA 0.250 4.368 4.120 -0.002 0.000 0.291 650 V C 0.333 176.403 176.094 -0.041 0.000 1.039 650 V CA -0.332 61.943 62.300 -0.042 0.000 1.055 650 V CB 0.813 32.558 31.823 -0.129 0.000 0.969 650 V HN 0.822 nan 8.190 nan 0.000 0.482 651 K N 5.888 126.216 120.400 -0.120 0.000 2.138 651 K HA 0.367 4.686 4.320 -0.002 0.000 0.263 651 K C -0.208 176.256 176.600 -0.227 0.000 0.965 651 K CA -0.137 56.124 56.287 -0.043 0.000 0.868 651 K CB 1.562 34.041 32.500 -0.034 0.000 1.083 651 K HN 0.719 nan 8.250 nan 0.000 0.443 652 F N -0.313 119.631 119.950 -0.010 0.000 2.704 652 F HA 0.185 4.711 4.527 -0.002 0.000 0.304 652 F C 1.450 177.237 175.800 -0.022 0.000 1.094 652 F CA -0.378 57.616 58.000 -0.010 0.000 1.275 652 F CB 0.894 39.890 39.000 -0.006 0.000 1.073 652 F HN 0.603 nan 8.300 nan 0.000 0.586 653 G N -0.380 108.477 108.800 0.095 0.000 2.521 653 G HA2 0.429 4.387 3.960 -0.002 0.000 0.323 653 G HA3 0.429 4.387 3.960 -0.002 0.000 0.323 653 G C 0.420 175.293 174.900 -0.045 0.000 1.211 653 G CA -0.034 45.076 45.100 0.016 0.000 0.979 653 G HN 0.065 nan 8.290 nan 0.000 0.490 654 T N -2.227 112.284 114.554 -0.072 0.000 3.132 654 T HA 0.266 4.615 4.350 -0.002 0.000 0.274 654 T C 0.133 174.750 174.700 -0.138 0.000 1.011 654 T CA -0.284 61.768 62.100 -0.081 0.000 0.899 654 T CB 0.179 69.017 68.868 -0.049 0.000 1.089 654 T HN 0.365 nan 8.240 nan 0.000 0.543 655 E N 1.925 121.972 120.200 -0.254 0.000 2.442 655 E HA 0.136 4.485 4.350 -0.002 0.000 0.262 655 E C 1.284 177.666 176.600 -0.364 0.000 1.004 655 E CA -0.102 56.042 56.400 -0.427 0.000 0.928 655 E CB 0.582 29.680 29.700 -1.002 0.000 0.937 655 E HN 0.176 nan 8.360 nan 0.000 0.446 656 Q N 2.550 122.220 119.800 -0.218 0.000 2.135 656 Q HA -0.236 4.103 4.340 -0.002 0.000 0.204 656 Q C 1.429 177.418 176.000 -0.018 0.000 0.981 656 Q CA 1.801 57.557 55.803 -0.078 0.000 0.856 656 Q CB -0.332 28.403 28.738 -0.005 0.000 0.902 656 Q HN 0.807 nan 8.270 nan 0.000 0.425 657 Y N -1.168 119.167 120.300 0.058 0.000 2.574 657 Y HA 0.074 4.623 4.550 -0.002 0.000 0.294 657 Y C 1.513 177.504 175.900 0.152 0.000 1.142 657 Y CA 1.215 59.366 58.100 0.085 0.000 1.314 657 Y CB -1.150 37.348 38.460 0.064 0.000 0.991 657 Y HN 0.155 nan 8.280 nan 0.000 0.555 658 T N -3.638 110.942 114.554 0.043 0.000 3.134 658 T HA 0.578 4.926 4.350 -0.002 0.000 0.260 658 T C 1.683 176.499 174.700 0.192 0.000 1.027 658 T CA 0.097 62.318 62.100 0.202 0.000 0.913 658 T CB -0.044 68.794 68.868 -0.050 0.000 1.046 658 T HN 0.382 nan 8.240 nan 0.000 0.553 659 A N 2.044 124.924 122.820 0.101 0.000 1.902 659 A HA 0.118 4.437 4.320 -0.002 0.000 0.217 659 A C 2.123 179.748 177.584 0.069 0.000 1.181 659 A CA 1.271 53.344 52.037 0.061 0.000 0.623 659 A CB -0.754 18.265 19.000 0.030 0.000 0.818 659 A HN 0.588 nan 8.150 nan 0.000 0.443 660 I N -0.931 119.672 120.570 0.055 0.000 2.179 660 I HA -0.299 3.870 4.170 -0.002 0.000 0.242 660 I C 2.407 178.500 176.117 -0.040 0.000 1.088 660 I CA 1.785 63.068 61.300 -0.028 0.000 1.357 660 I CB -0.668 37.269 38.000 -0.105 0.000 1.051 660 I HN 0.435 nan 8.210 nan 0.000 0.409 661 H N 0.498 119.578 119.070 0.018 0.000 2.319 661 H HA -0.143 4.412 4.556 -0.002 0.000 0.297 661 H C 2.389 177.720 175.328 0.006 0.000 1.097 661 H CA 1.486 57.539 56.048 0.009 0.000 1.285 661 H CB -0.294 29.481 29.762 0.022 0.000 1.368 661 H HN 0.216 nan 8.280 nan 0.000 0.495 662 R N 0.470 121.060 120.500 0.151 0.000 2.115 662 R HA -0.146 4.193 4.340 -0.002 0.000 0.230 662 R C 2.455 178.809 176.300 0.090 0.000 1.111 662 R CA 1.371 57.534 56.100 0.105 0.000 0.976 662 R CB -0.139 30.208 30.300 0.078 0.000 0.870 662 R HN 0.614 nan 8.270 nan 0.000 0.445 663 Q N 0.791 120.625 119.800 0.058 0.000 2.046 663 Q HA -0.174 4.165 4.340 -0.002 0.000 0.200 663 Q C 1.986 177.984 176.000 -0.003 0.000 0.975 663 Q CA 1.497 57.317 55.803 0.029 0.000 0.836 663 Q CB -0.257 28.490 28.738 0.016 0.000 0.896 663 Q HN 0.268 nan 8.270 nan 0.000 0.428 664 M N 0.328 119.922 119.600 -0.010 0.000 2.089 664 M HA -0.244 4.235 4.480 -0.002 0.000 0.257 664 M C 2.396 178.672 176.300 -0.039 0.000 1.071 664 M CA 2.162 57.443 55.300 -0.031 0.000 1.096 664 M CB -0.339 32.234 32.600 -0.045 0.000 1.330 664 M HN 0.324 nan 8.290 nan 0.000 0.403 665 M N -0.450 119.142 119.600 -0.013 0.000 2.073 665 M HA -0.243 4.236 4.480 -0.002 0.000 0.258 665 M C 2.407 178.588 176.300 -0.197 0.000 1.070 665 M CA 2.091 57.388 55.300 -0.005 0.000 1.103 665 M CB -0.677 32.012 32.600 0.148 0.000 1.321 665 M HN 0.420 nan 8.290 nan 0.000 0.405 666 A N -0.061 122.607 122.820 -0.253 0.000 1.898 666 A HA 0.029 4.348 4.320 -0.002 0.000 0.216 666 A C 2.355 179.671 177.584 -0.446 0.000 1.181 666 A CA 1.759 53.419 52.037 -0.629 0.000 0.620 666 A CB -0.922 17.994 19.000 -0.141 0.000 0.819 666 A HN 0.508 nan 8.150 nan 0.000 0.442 667 A N -1.308 121.394 122.820 -0.197 0.000 1.898 667 A HA -0.172 4.146 4.320 -0.002 0.000 0.216 667 A C 2.142 179.664 177.584 -0.105 0.000 1.181 667 A CA 1.621 53.583 52.037 -0.124 0.000 0.620 667 A CB -0.940 18.025 19.000 -0.059 0.000 0.819 667 A HN 0.745 nan 8.150 nan 0.000 0.442 668 H N 0.122 119.082 119.070 -0.183 0.000 2.293 668 H HA -0.111 4.444 4.556 -0.002 0.000 0.300 668 H C 2.364 177.643 175.328 -0.080 0.000 1.082 668 H CA 1.772 57.741 56.048 -0.132 0.000 1.308 668 H CB -0.253 29.413 29.762 -0.161 0.000 1.375 668 H HN 0.394 nan 8.280 nan 0.000 0.495 669 A N 1.411 124.162 122.820 -0.115 0.000 1.915 669 A HA -0.264 4.055 4.320 -0.002 0.000 0.220 669 A C 2.712 180.119 177.584 -0.295 0.000 1.198 669 A CA 2.610 54.488 52.037 -0.265 0.000 0.647 669 A CB -1.315 16.982 19.000 -1.171 0.000 0.825 669 A HN 0.628 nan 8.150 nan 0.000 0.456 670 A N -0.559 122.069 122.820 -0.320 0.000 1.930 670 A HA -0.026 4.292 4.320 -0.002 0.000 0.217 670 A C 2.123 179.631 177.584 -0.127 0.000 1.175 670 A CA 1.394 53.314 52.037 -0.195 0.000 0.627 670 A CB -0.579 18.323 19.000 -0.164 0.000 0.815 670 A HN 0.531 nan 8.150 nan 0.000 0.443 671 I N -0.477 120.017 120.570 -0.128 0.000 2.127 671 I HA -0.264 3.904 4.170 -0.002 0.000 0.241 671 I C 2.637 178.703 176.117 -0.085 0.000 1.075 671 I CA 1.917 63.158 61.300 -0.098 0.000 1.334 671 I CB -0.691 37.244 38.000 -0.108 0.000 1.040 671 I HN 0.258 nan 8.210 nan 0.000 0.405 672 T N 1.300 115.794 114.554 -0.100 0.000 2.708 672 T HA -0.129 4.220 4.350 -0.002 0.000 0.266 672 T C 1.929 176.590 174.700 -0.066 0.000 1.037 672 T CA 1.271 63.332 62.100 -0.065 0.000 1.146 672 T CB -0.363 68.477 68.868 -0.047 0.000 0.865 672 T HN 0.223 nan 8.240 nan 0.000 0.435 673 L N 0.840 122.012 121.223 -0.086 0.000 2.131 673 L HA -0.133 4.206 4.340 -0.002 0.000 0.210 673 L C 2.798 179.636 176.870 -0.054 0.000 1.092 673 L CA 1.089 55.891 54.840 -0.063 0.000 0.759 673 L CB -0.443 41.586 42.059 -0.050 0.000 0.903 673 L HN 0.206 nan 8.230 nan 0.000 0.435 674 Q N 0.484 120.249 119.800 -0.058 0.000 2.123 674 Q HA -0.172 4.167 4.340 -0.002 0.000 0.199 674 Q C 1.947 177.911 176.000 -0.060 0.000 0.966 674 Q CA 1.413 57.181 55.803 -0.059 0.000 0.845 674 Q CB 0.002 28.707 28.738 -0.054 0.000 0.907 674 Q HN 0.441 nan 8.270 nan 0.000 0.439 675 E N -0.760 119.421 120.200 -0.032 0.000 2.160 675 E HA -0.147 4.202 4.350 -0.002 0.000 0.195 675 E C 1.406 178.024 176.600 0.030 0.000 0.991 675 E CA 1.575 57.977 56.400 0.004 0.000 0.810 675 E CB 0.049 29.770 29.700 0.035 0.000 0.742 675 E HN 0.419 nan 8.360 nan 0.000 0.466 676 V N -1.536 118.398 119.914 0.034 0.000 3.483 676 V HA 0.114 4.233 4.120 -0.002 0.000 0.301 676 V C 1.868 177.914 176.094 -0.080 0.000 1.389 676 V CA 0.509 62.883 62.300 0.123 0.000 1.101 676 V CB 0.353 32.293 31.823 0.195 0.000 0.971 676 V HN 0.164 nan 8.190 nan 0.000 0.434 677 S N 2.393 118.003 115.700 -0.150 0.000 2.387 677 S HA -0.284 4.185 4.470 -0.002 0.000 0.230 677 S C 1.752 176.217 174.600 -0.226 0.000 1.035 677 S CA 1.822 59.931 58.200 -0.152 0.000 1.014 677 S CB -0.647 62.477 63.200 -0.126 0.000 0.836 677 S HN 0.893 nan 8.310 nan 0.000 0.466 678 E N 0.159 120.096 120.200 -0.439 0.000 2.482 678 E HA -0.012 4.337 4.350 -0.002 0.000 0.196 678 E C 0.517 176.897 176.600 -0.367 0.000 1.047 678 E CA 0.355 56.483 56.400 -0.453 0.000 0.869 678 E CB -0.384 28.971 29.700 -0.576 0.000 0.836 678 E HN 0.676 nan 8.360 nan 0.000 0.520 679 F N 1.809 121.726 119.950 -0.055 0.000 2.678 679 F HA 0.148 4.674 4.527 -0.002 0.000 0.305 679 F C 2.230 177.898 175.800 -0.221 0.000 1.090 679 F CA 0.473 58.403 58.000 -0.117 0.000 1.272 679 F CB -0.036 38.907 39.000 -0.096 0.000 1.060 679 F HN 0.006 nan 8.300 nan 0.000 0.576 680 T N -2.818 111.717 114.554 -0.032 0.000 2.821 680 T HA -0.154 4.195 4.350 -0.002 0.000 0.267 680 T C 1.526 176.169 174.700 -0.095 0.000 1.046 680 T CA 1.622 63.674 62.100 -0.080 0.000 1.139 680 T CB -0.255 68.576 68.868 -0.062 0.000 0.871 680 T HN 0.013 nan 8.240 nan 0.000 0.454 681 D N 1.773 122.137 120.400 -0.060 0.000 2.084 681 D HA -0.069 4.569 4.640 -0.002 0.000 0.194 681 D C 2.035 178.301 176.300 -0.056 0.000 0.990 681 D CA 1.211 55.185 54.000 -0.042 0.000 0.826 681 D CB -0.540 40.253 40.800 -0.013 0.000 0.971 681 D HN 0.343 nan 8.370 nan 0.000 0.453 682 D N -0.012 120.347 120.400 -0.069 0.000 2.123 682 D HA -0.124 4.514 4.640 -0.002 0.000 0.196 682 D C 2.166 178.319 176.300 -0.245 0.000 0.992 682 D CA 0.776 54.725 54.000 -0.084 0.000 0.833 682 D CB -0.232 40.546 40.800 -0.038 0.000 0.954 682 D HN 0.272 nan 8.370 nan 0.000 0.455 683 M N -0.318 118.963 119.600 -0.532 0.000 2.254 683 M HA -0.064 4.415 4.480 -0.002 0.000 0.265 683 M C 2.295 178.476 176.300 -0.198 0.000 1.066 683 M CA 0.825 55.713 55.300 -0.687 0.000 1.123 683 M CB -0.008 32.097 32.600 -0.825 0.000 1.388 683 M HN -0.100 nan 8.290 nan 0.000 0.425 684 R N 0.451 120.875 120.500 -0.126 0.000 2.073 684 R HA -0.091 4.248 4.340 -0.002 0.000 0.229 684 R C 1.702 178.007 176.300 0.009 0.000 1.120 684 R CA 1.276 57.351 56.100 -0.042 0.000 0.967 684 R CB 0.030 30.304 30.300 -0.044 0.000 0.862 684 R HN 0.324 nan 8.270 nan 0.000 0.436 685 N N 0.131 118.845 118.700 0.023 0.000 2.270 685 N HA -0.157 4.581 4.740 -0.002 0.000 0.181 685 N C 1.333 176.901 175.510 0.097 0.000 1.016 685 N CA 0.797 53.878 53.050 0.051 0.000 0.870 685 N CB -0.340 38.181 38.487 0.058 0.000 0.979 685 N HN 0.151 nan 8.380 nan 0.000 0.431 686 F N 2.156 122.113 119.950 0.012 0.000 2.065 686 F HA -0.249 4.277 4.527 -0.002 0.000 0.298 686 F C 2.498 178.336 175.800 0.064 0.000 1.112 686 F CA 2.064 60.116 58.000 0.087 0.000 1.212 686 F CB -0.827 38.282 39.000 0.182 0.000 0.975 686 F HN 0.121 nan 8.300 nan 0.000 0.476 687 T N -2.279 112.317 114.554 0.070 0.000 2.951 687 T HA -0.088 4.260 4.350 -0.002 0.000 0.268 687 T C 2.013 176.670 174.700 -0.070 0.000 1.073 687 T CA 1.174 63.263 62.100 -0.018 0.000 1.134 687 T CB -1.173 67.739 68.868 0.072 0.000 0.884 687 T HN 0.142 nan 8.240 nan 0.000 0.479 688 V N 2.489 122.375 119.914 -0.047 0.000 2.332 688 V HA -0.178 3.941 4.120 -0.002 0.000 0.248 688 V C 2.522 178.571 176.094 -0.075 0.000 1.055 688 V CA 2.181 64.454 62.300 -0.045 0.000 1.038 688 V CB -0.569 31.240 31.823 -0.023 0.000 0.651 688 V HN 0.516 nan 8.190 nan 0.000 0.450 689 D N -0.212 120.114 120.400 -0.123 0.000 2.183 689 D HA -0.057 4.581 4.640 -0.002 0.000 0.205 689 D C 2.423 178.606 176.300 -0.194 0.000 0.962 689 D CA 1.543 55.460 54.000 -0.140 0.000 0.849 689 D CB -0.098 40.614 40.800 -0.146 0.000 0.978 689 D HN 0.597 nan 8.370 nan 0.000 0.488 690 S N 0.449 115.953 115.700 -0.326 0.000 2.414 690 S HA -0.042 4.427 4.470 -0.002 0.000 0.227 690 S C 2.079 176.595 174.600 -0.140 0.000 1.022 690 S CA 0.212 58.220 58.200 -0.321 0.000 0.958 690 S CB -0.162 62.684 63.200 -0.589 0.000 0.797 690 S HN 0.045 nan 8.310 nan 0.000 0.493 691 I N 3.340 123.850 120.570 -0.100 0.000 2.163 691 I HA -0.020 4.149 4.170 -0.002 0.000 0.240 691 I C -0.493 175.602 176.117 -0.037 0.000 1.081 691 I CA 0.882 62.155 61.300 -0.046 0.000 1.353 691 I CB -2.527 35.456 38.000 -0.028 0.000 1.054 691 I HN 0.273 nan 8.210 nan 0.000 0.407 692 P HA -0.168 nan 4.420 nan 0.000 0.216 692 P C 2.084 179.368 177.300 -0.026 0.000 1.150 692 P CA 1.245 64.325 63.100 -0.034 0.000 0.837 692 P CB -0.094 31.586 31.700 -0.034 0.000 0.786 693 L N -0.489 120.718 121.223 -0.027 0.000 2.027 693 L HA -0.082 4.257 4.340 -0.002 0.000 0.206 693 L C 2.556 179.436 176.870 0.016 0.000 1.074 693 L CA 1.537 56.380 54.840 0.004 0.000 0.745 693 L CB -1.488 40.564 42.059 -0.013 0.000 0.898 693 L HN -0.202 nan 8.230 nan 0.000 0.433 694 L N -0.829 120.394 121.223 -0.001 0.000 2.043 694 L HA -0.288 4.051 4.340 -0.002 0.000 0.212 694 L C 2.505 179.380 176.870 0.009 0.000 1.075 694 L CA 1.660 56.507 54.840 0.011 0.000 0.752 694 L CB -0.577 41.487 42.059 0.010 0.000 0.891 694 L HN 0.301 nan 8.230 nan 0.000 0.432 695 I N -0.843 119.722 120.570 -0.008 0.000 2.315 695 I HA -0.289 3.880 4.170 -0.002 0.000 0.248 695 I C 2.559 178.651 176.117 -0.042 0.000 1.117 695 I CA 1.220 62.507 61.300 -0.022 0.000 1.404 695 I CB -0.264 37.717 38.000 -0.031 0.000 1.071 695 I HN 0.347 nan 8.210 nan 0.000 0.419 696 Q N 0.395 120.166 119.800 -0.049 0.000 2.167 696 Q HA -0.116 4.223 4.340 -0.002 0.000 0.202 696 Q C 2.257 178.248 176.000 -0.016 0.000 0.970 696 Q CA 1.201 56.930 55.803 -0.123 0.000 0.855 696 Q CB 0.023 28.701 28.738 -0.100 0.000 0.911 696 Q HN 0.542 nan 8.270 nan 0.000 0.438 697 L N -0.731 120.549 121.223 0.096 0.000 2.341 697 L HA 0.116 4.455 4.340 -0.002 0.000 0.214 697 L C 1.173 178.097 176.870 0.091 0.000 1.115 697 L CA 0.329 55.264 54.840 0.159 0.000 0.820 697 L CB -0.497 41.634 42.059 0.120 0.000 0.944 697 L HN 0.322 nan 8.230 nan 0.000 0.452 698 G N 0.763 109.588 108.800 0.042 0.000 2.698 698 G HA2 -0.313 3.646 3.960 -0.002 0.000 0.233 698 G HA3 -0.313 3.646 3.960 -0.002 0.000 0.233 698 G C 0.228 175.146 174.900 0.029 0.000 1.352 698 G CA 0.054 45.171 45.100 0.027 0.000 0.879 698 G HN 0.308 nan 8.290 nan 0.000 0.567 699 R N -0.156 120.359 120.500 0.024 0.000 2.549 699 R HA 0.371 4.710 4.340 -0.002 0.000 0.344 699 R C 1.232 177.545 176.300 0.022 0.000 0.979 699 R CA 0.549 56.663 56.100 0.022 0.000 1.140 699 R CB 0.658 30.969 30.300 0.018 0.000 1.377 699 R HN 0.830 nan 8.270 nan 0.000 0.541 700 S N -0.263 115.453 115.700 0.026 0.000 2.632 700 S HA 0.303 4.772 4.470 -0.002 0.000 0.267 700 S C 0.414 175.030 174.600 0.026 0.000 1.276 700 S CA -0.634 57.581 58.200 0.025 0.000 0.998 700 S CB 1.639 64.855 63.200 0.027 0.000 0.953 700 S HN -0.013 nan 8.310 nan 0.000 0.547 701 S N 0.754 116.468 115.700 0.024 0.000 2.558 701 S HA 0.139 4.608 4.470 -0.002 0.000 0.293 701 S C 0.458 175.074 174.600 0.027 0.000 1.292 701 S CA -0.238 57.976 58.200 0.024 0.000 1.063 701 S CB -0.362 62.852 63.200 0.023 0.000 0.831 701 S HN 0.636 nan 8.310 nan 0.000 0.499 702 L N 2.321 123.558 121.223 0.024 0.000 3.298 702 L HA 0.224 4.563 4.340 -0.002 0.000 0.296 702 L C 0.121 177.003 176.870 0.021 0.000 1.237 702 L CA -0.392 54.463 54.840 0.024 0.000 1.038 702 L CB -0.055 42.017 42.059 0.022 0.000 1.423 702 L HN 0.519 nan 8.230 nan 0.000 0.605 703 M N 1.018 120.632 119.600 0.023 0.000 3.037 703 M HA -0.164 4.315 4.480 -0.002 0.000 0.160 703 M C 0.400 176.715 176.300 0.024 0.000 1.092 703 M CA 0.387 55.701 55.300 0.024 0.000 1.464 703 M CB -1.906 30.709 32.600 0.025 0.000 1.351 703 M HN 0.055 nan 8.290 nan 0.000 0.486 704 D N 0.733 121.146 120.400 0.023 0.000 2.416 704 D HA 0.022 4.661 4.640 -0.002 0.000 0.240 704 D C 0.807 177.131 176.300 0.040 0.000 1.250 704 D CA 0.201 54.221 54.000 0.034 0.000 0.967 704 D CB 0.253 41.069 40.800 0.027 0.000 1.059 704 D HN 0.456 nan 8.370 nan 0.000 0.512 705 E N 1.454 121.683 120.200 0.048 0.000 2.347 705 E HA -0.188 4.160 4.350 -0.002 0.000 0.196 705 E C 1.100 177.740 176.600 0.066 0.000 1.008 705 E CA 0.345 56.771 56.400 0.044 0.000 0.852 705 E CB 0.180 29.904 29.700 0.041 0.000 0.783 705 E HN 0.564 nan 8.360 nan 0.000 0.505 706 H N 0.611 119.679 119.070 -0.004 0.000 2.326 706 H HA -0.107 4.448 4.556 -0.002 0.000 0.301 706 H C 1.954 177.279 175.328 -0.005 0.000 1.081 706 H CA 1.310 57.355 56.048 -0.006 0.000 1.334 706 H CB -0.093 29.663 29.762 -0.010 0.000 1.385 706 H HN 0.125 nan 8.280 nan 0.000 0.504 707 L N 0.047 121.240 121.223 -0.050 0.000 2.017 707 L HA -0.115 4.224 4.340 -0.002 0.000 0.208 707 L C 2.260 179.076 176.870 -0.091 0.000 1.073 707 L CA 1.461 56.241 54.840 -0.100 0.000 0.745 707 L CB -0.792 41.251 42.059 -0.026 0.000 0.894 707 L HN 0.262 nan 8.230 nan 0.000 0.432 708 V N -0.141 119.746 119.914 -0.044 0.000 2.427 708 V HA -0.236 3.882 4.120 -0.002 0.000 0.248 708 V C 2.657 178.723 176.094 -0.047 0.000 1.051 708 V CA 1.849 64.132 62.300 -0.028 0.000 1.048 708 V CB -0.797 31.024 31.823 -0.003 0.000 0.666 708 V HN 0.565 nan 8.190 nan 0.000 0.456 709 E N 0.100 120.259 120.200 -0.068 0.000 2.051 709 E HA -0.248 4.101 4.350 -0.002 0.000 0.192 709 E C 2.281 178.817 176.600 -0.107 0.000 0.991 709 E CA 1.498 57.855 56.400 -0.072 0.000 0.799 709 E CB -0.085 29.580 29.700 -0.057 0.000 0.748 709 E HN 0.597 nan 8.360 nan 0.000 0.449 710 Q N 0.291 119.970 119.800 -0.203 0.000 2.050 710 Q HA -0.179 4.160 4.340 -0.002 0.000 0.202 710 Q C 2.389 178.340 176.000 -0.081 0.000 0.980 710 Q CA 1.231 56.925 55.803 -0.183 0.000 0.840 710 Q CB -0.493 28.074 28.738 -0.285 0.000 0.898 710 Q HN 0.279 nan 8.270 nan 0.000 0.424 711 R N 0.664 121.125 120.500 -0.066 0.000 2.096 711 R HA -0.163 4.176 4.340 -0.002 0.000 0.240 711 R C 1.820 178.121 176.300 0.002 0.000 1.139 711 R CA 1.395 57.485 56.100 -0.018 0.000 0.952 711 R CB 0.152 30.448 30.300 -0.006 0.000 0.854 711 R HN 0.159 nan 8.270 nan 0.000 0.436 712 E N 0.415 120.611 120.200 -0.006 0.000 2.208 712 E HA -0.117 4.232 4.350 -0.002 0.000 0.193 712 E C 1.773 178.380 176.600 0.012 0.000 0.988 712 E CA 0.775 57.180 56.400 0.008 0.000 0.828 712 E CB 0.017 29.720 29.700 0.004 0.000 0.763 712 E HN 0.387 nan 8.360 nan 0.000 0.478 713 K N 0.516 120.914 120.400 -0.003 0.000 2.026 713 K HA -0.118 4.201 4.320 -0.002 0.000 0.208 713 K C 2.222 178.845 176.600 0.039 0.000 1.048 713 K CA 0.721 57.007 56.287 -0.002 0.000 0.929 713 K CB -0.276 32.208 32.500 -0.028 0.000 0.713 713 K HN 0.017 nan 8.250 nan 0.000 0.439 714 L N 1.654 122.914 121.223 0.062 0.000 2.042 714 L HA -0.190 4.149 4.340 -0.002 0.000 0.210 714 L C 2.448 179.413 176.870 0.159 0.000 1.076 714 L CA 1.575 56.501 54.840 0.143 0.000 0.749 714 L CB -0.306 41.810 42.059 0.095 0.000 0.893 714 L HN 0.077 nan 8.230 nan 0.000 0.432 715 R N -0.710 119.847 120.500 0.094 0.000 2.073 715 R HA -0.196 4.143 4.340 -0.002 0.000 0.234 715 R C 2.329 178.691 176.300 0.103 0.000 1.134 715 R CA 1.635 57.789 56.100 0.090 0.000 0.952 715 R CB -0.348 29.985 30.300 0.056 0.000 0.850 715 R HN 0.476 nan 8.270 nan 0.000 0.433 716 E N 0.761 121.008 120.200 0.079 0.000 2.058 716 E HA -0.226 4.123 4.350 -0.002 0.000 0.194 716 E C 2.075 178.731 176.600 0.093 0.000 0.997 716 E CA 1.446 57.886 56.400 0.067 0.000 0.801 716 E CB -0.140 29.579 29.700 0.032 0.000 0.746 716 E HN 0.366 nan 8.360 nan 0.000 0.450 717 L N 0.321 121.606 121.223 0.104 0.000 2.083 717 L HA -0.173 4.166 4.340 -0.002 0.000 0.209 717 L C 2.685 179.740 176.870 0.308 0.000 1.083 717 L CA 1.592 56.498 54.840 0.109 0.000 0.752 717 L CB -0.460 41.589 42.059 -0.017 0.000 0.899 717 L HN 0.125 nan 8.230 nan 0.000 0.433 718 T N -1.395 113.394 114.554 0.392 0.000 2.777 718 T HA -0.177 4.172 4.350 -0.002 0.000 0.266 718 T C 1.979 176.809 174.700 0.216 0.000 1.040 718 T CA 1.851 64.184 62.100 0.388 0.000 1.141 718 T CB -0.368 68.655 68.868 0.259 0.000 0.868 718 T HN 0.588 nan 8.240 nan 0.000 0.444 719 T N 1.100 115.747 114.554 0.154 0.000 2.777 719 T HA 0.007 4.355 4.350 -0.002 0.000 0.266 719 T C 2.025 176.783 174.700 0.097 0.000 1.040 719 T CA 0.750 62.913 62.100 0.105 0.000 1.141 719 T CB -0.740 68.178 68.868 0.083 0.000 0.868 719 T HN 0.340 nan 8.240 nan 0.000 0.444 720 I N 2.201 122.841 120.570 0.116 0.000 2.099 720 I HA -0.178 3.990 4.170 -0.002 0.000 0.239 720 I C 3.283 179.446 176.117 0.077 0.000 1.066 720 I CA 1.518 62.884 61.300 0.109 0.000 1.324 720 I CB -0.777 37.316 38.000 0.155 0.000 1.037 720 I HN 0.378 nan 8.210 nan 0.000 0.401 721 A N 0.175 123.054 122.820 0.097 0.000 1.908 721 A HA -0.261 4.057 4.320 -0.002 0.000 0.218 721 A C 2.235 179.809 177.584 -0.016 0.000 1.181 721 A CA 1.988 54.000 52.037 -0.042 0.000 0.627 721 A CB -0.678 18.314 19.000 -0.014 0.000 0.818 721 A HN 0.484 nan 8.150 nan 0.000 0.445 722 E N -0.925 119.302 120.200 0.044 0.000 2.072 722 E HA -0.148 4.201 4.350 -0.002 0.000 0.191 722 E C 2.386 178.988 176.600 0.004 0.000 0.985 722 E CA 0.623 57.039 56.400 0.027 0.000 0.801 722 E CB -0.123 29.605 29.700 0.047 0.000 0.750 722 E HN 0.366 nan 8.360 nan 0.000 0.452 723 R N 0.482 120.987 120.500 0.007 0.000 2.091 723 R HA -0.136 4.203 4.340 -0.002 0.000 0.238 723 R C 2.419 178.679 176.300 -0.067 0.000 1.136 723 R CA 0.994 57.084 56.100 -0.018 0.000 0.959 723 R CB -0.638 29.657 30.300 -0.008 0.000 0.856 723 R HN 0.264 nan 8.270 nan 0.000 0.437 724 L N 0.832 122.013 121.223 -0.071 0.000 2.156 724 L HA -0.126 4.213 4.340 -0.002 0.000 0.208 724 L C 1.939 178.764 176.870 -0.074 0.000 1.095 724 L CA 0.808 55.591 54.840 -0.095 0.000 0.770 724 L CB -0.429 41.580 42.059 -0.083 0.000 0.914 724 L HN 0.126 nan 8.230 nan 0.000 0.439 725 N N 0.349 119.011 118.700 -0.063 0.000 2.084 725 N HA -0.186 4.553 4.740 -0.002 0.000 0.190 725 N C 1.902 177.394 175.510 -0.030 0.000 1.030 725 N CA 1.216 54.237 53.050 -0.049 0.000 0.849 725 N CB -0.288 38.174 38.487 -0.042 0.000 1.012 725 N HN 0.204 nan 8.380 nan 0.000 0.423 726 R N 0.550 121.035 120.500 -0.025 0.000 2.096 726 R HA 0.028 4.367 4.340 -0.002 0.000 0.235 726 R C 2.175 178.471 176.300 -0.007 0.000 1.127 726 R CA 0.640 56.730 56.100 -0.017 0.000 0.968 726 R CB -0.282 30.012 30.300 -0.009 0.000 0.861 726 R HN 0.203 nan 8.270 nan 0.000 0.440 727 L N 0.677 121.894 121.223 -0.009 0.000 2.056 727 L HA -0.163 4.175 4.340 -0.002 0.000 0.207 727 L C 2.214 179.175 176.870 0.152 0.000 1.078 727 L CA 1.677 56.551 54.840 0.056 0.000 0.749 727 L CB -0.440 41.556 42.059 -0.104 0.000 0.901 727 L HN 0.373 nan 8.230 nan 0.000 0.433 728 E N -0.302 119.933 120.200 0.059 0.000 2.077 728 E HA -0.237 4.112 4.350 -0.002 0.000 0.193 728 E C 2.121 178.754 176.600 0.055 0.000 0.989 728 E CA 0.824 57.264 56.400 0.066 0.000 0.800 728 E CB 0.197 29.902 29.700 0.010 0.000 0.746 728 E HN 0.337 nan 8.360 nan 0.000 0.452 729 R N 0.654 121.160 120.500 0.010 0.000 2.092 729 R HA -0.099 4.239 4.340 -0.002 0.000 0.231 729 R C 2.089 178.348 176.300 -0.068 0.000 1.119 729 R CA 1.008 57.095 56.100 -0.021 0.000 0.970 729 R CB -0.786 29.495 30.300 -0.031 0.000 0.864 729 R HN 0.398 nan 8.270 nan 0.000 0.440 730 E N -0.743 119.391 120.200 -0.111 0.000 2.150 730 E HA -0.128 4.221 4.350 -0.002 0.000 0.193 730 E C -0.270 175.996 176.600 -0.557 0.000 0.985 730 E CA 0.751 56.943 56.400 -0.347 0.000 0.814 730 E CB 0.220 29.681 29.700 -0.398 0.000 0.752 730 E HN 0.161 nan 8.360 nan 0.000 0.466 731 W N 0.000 121.293 121.300 -0.012 0.000 2.388 731 W HA 0.000 4.659 4.660 -0.002 0.000 0.303 731 W CA 0.000 57.341 57.345 -0.007 0.000 1.226 731 W CB 0.000 29.462 29.460 0.004 0.000 1.126 731 W HN 0.000 nan 8.180 nan 0.000 0.535